(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid

C42H36N2O11 — CID 163451120

IUPAC(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(O)c(OCc2ccccc2)c1.COC(=O)c1ccc(OC(=O)c2cccnc2)c(OCc2ccccc2)c1.O=C(O)c1cccnc1
InChIInChI=1S/C21H17NO5.C15H14O4.C6H5NO2/c1-25-20(23)16-9-10-18(27-21(24)17-8-5-11-22-13-17)19(12-16)26-14-15-6-3-2-4-7-15;1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11;8-6(9)5-2-1-3-7-4-5/h2-13H,14H2,1H3;2-9,16H,10H2,1H3;1-4H,(H,8,9)
InChIKeyBGRRVJVFINTXBO-UHFFFAOYSA-N
MW744.75 g/mol
LogP7.20
Rot. Bonds11

About (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid

(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid (PubChem CID 163451120) has the molecular formula C42H36N2O11 and a molecular weight of 744.75 g/mol. Its IUPAC name is (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid
PubChem CID163451120
Molecular FormulaC42H36N2O11
Molecular Weight744.75 g/mol
Exact Mass744.23
IUPAC Name(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(O)c(OCc2ccccc2)c1.COC(=O)c1ccc(OC(=O)c2cccnc2)c(OCc2ccccc2)c1.O=C(O)c1cccnc1
InChIInChI=1S/C21H17NO5.C15H14O4.C6H5NO2/c1-25-20(23)16-9-10-18(27-21(24)17-8-5-11-22-13-17)19(12-16)26-14-15-6-3-2-4-7-15;1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11;8-6(9)5-2-1-3-7-4-5/h2-13H,14H2,1H3;2-9,16H,10H2,1H3;1-4H,(H,8,9)
InChIKeyBGRRVJVFINTXBO-UHFFFAOYSA-N
XLogP7.20
TPSA180.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)
CID 139146294
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4-[[2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6906959
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
4-hydroxy-3-methoxybenzoic acid;pyridine-3-carboxamide
CID 139199481
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid?
The IUPAC name of (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid (CID 163451120) is (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid.
What is the SMILES notation for (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid?
The canonical SMILES for (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid is COC(=O)c1ccc(O)c(OCc2ccccc2)c1.COC(=O)c1ccc(OC(=O)c2cccnc2)c(OCc2ccccc2)c1.O=C(O)c1cccnc1.
What is the InChIKey of (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid?
The InChIKey is BGRRVJVFINTXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5.C15H14O4.C6H5NO2/c1-25-20(23)16-9-10-18(27-21(24)17-8-5-11-22-13-17)19(12-16)26-14-15-6-3-2-4-7-15;1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11;8-6(9)5-2-1-3-7-4-5/h2-13H,14H2,1H3;2-9,16H,10H2,1H3;1-4H,(H,8,9).
What are the key properties of (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid?
(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid has a molecular weight of 744.75 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid is sourced from PubChem (CID 163451120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).