3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C124H118N2O18 — CID 159757498

IUPAC3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(CO)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O2.C23H22O3.C21H18O3.C17H16O4.C17H18O3.C17H16O3/c1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24;1-3-26-23(25)21-14-19(17-11-9-16(2)10-12-17)13-20(15-21)22(24)18-7-5-4-6-8-18;1-14-7-9-15(10-8-14)17-11-18(13-19(12-17)21(23)24)20(22)16-5-3-2-4-6-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12;2*1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h4-18,21,28,32H,1-3H3,(H,31,33);4-15,22,24H,3H2,1-2H3;2-13,20,22H,1H3,(H,23,24);4-10H,3H2,1-2H3,(H,18,19);4-10,18H,3,11H2,1-2H3;4-11H,3H2,1-2H3/t21-,28?;;;;;/m1...../s1
InChIKeyNELLZPJGWJXIII-OXJHIZKFSA-N
MW1924.30 g/mol
LogP25.82
Rot. Bonds27

About 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 159757498) has the molecular formula C124H118N2O18 and a molecular weight of 1924.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID159757498
Molecular FormulaC124H118N2O18
Molecular Weight1924.30 g/mol
Exact Mass1922.84
IUPAC Name3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(CO)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O2.C23H22O3.C21H18O3.C17H16O4.C17H18O3.C17H16O3/c1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24;1-3-26-23(25)21-14-19(17-11-9-16(2)10-12-17)13-20(15-21)22(24)18-7-5-4-6-8-18;1-14-7-9-15(10-8-14)17-11-18(13-19(12-17)21(23)24)20(22)16-5-3-2-4-6-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12;2*1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h4-18,21,28,32H,1-3H3,(H,31,33);4-15,22,24H,3H2,1-2H3;2-13,20,22H,1H3,(H,23,24);4-10H,3H2,1-2H3,(H,18,19);4-10,18H,3,11H2,1-2H3;4-11H,3H2,1-2H3/t21-,28?;;;;;/m1...../s1
InChIKeyNELLZPJGWJXIII-OXJHIZKFSA-N
XLogP25.82
TPSA319.78 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.30
LogP ≤ 525.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459607
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998794
[3-Amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319234
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate
CID 69495650
3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 158824729
3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoic acid;methyl 3-bromo-5-formylbenzoate;methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 159733908
N-[3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzoic acid
CID 159835619
3-N-methyl-5-(4-methylphenyl)-3-N-(2-methylpropyl)-1-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzene-1,3-dicarboxamide;3-[methyl(2-methylpropyl)carbamoyl]-5-(4-methylphenyl)benzoic acid
CID 160486767
3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 160700693
2-Pyridin-2-ylethanamine;2-[2-[[1-[4-(trifluoromethyl)phenyl]ethoxycarbonylamino]methyl]phenyl]benzoic acid
CID 171924361
2-pyridin-2-ylethanamine;2-[2-[[[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid
CID 171931901

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 159757498) is 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is CCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccc2)c1.CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.CCOC(=O)c1cc(CO)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccc3)c2)cc1.
What is the InChIKey of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is NELLZPJGWJXIII-OXJHIZKFSA-N. The full InChI is InChI=1S/C29H28N2O2.C23H22O3.C21H18O3.C17H16O4.C17H18O3.C17H16O3/c1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24;1-3-26-23(25)21-14-19(17-11-9-16(2)10-12-17)13-20(15-21)22(24)18-7-5-4-6-8-18;1-14-7-9-15(10-8-14)17-11-18(13-19(12-17)21(23)24)20(22)16-5-3-2-4-6-16;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12;2*1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h4-18,21,28,32H,1-3H3,(H,31,33);4-15,22,24H,3H2,1-2H3;2-13,20,22H,1H3,(H,23,24);4-10H,3H2,1-2H3,(H,18,19);4-10,18H,3,11H2,1-2H3;4-11H,3H2,1-2H3/t21-,28?;;;;;/m1...../s1.
What are the key properties of 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 1924.30 g/mol, XLogP of 25.82, 27 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid;ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-(hydroxymethyl)-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 159757498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).