4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid

C125H159N5O15S — CID 158617182

IUPAC4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid
SMILESCCCC1CCCC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1.CCCCC(CC)COc1nc(-c2ccc(C(=O)O)cc2)sc1C.CCCCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1.CCCCCCCc1ccc(-c2ccc(C(=O)NN)cc2)cc1.CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C.O=C(O)c1ccc(-c2ccc(OCCC=C(C3CC3)C3CC3)cc2)cc1
InChIInChI=1S/C23H24O3.C23H28O2.C21H26O4.C20H26N2O.C19H30N2O2.C19H25NO3S/c24-23(25)20-9-3-16(4-10-20)17-11-13-21(14-12-17)26-15-1-2-22(18-5-6-18)19-7-8-19;1-2-4-17-5-3-6-18(8-7-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25;1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23;1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(23)22-21;1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)18-10-8-17(9-11-18)19(22)23;1-4-6-7-14(5-2)12-23-17-13(3)24-18(20-17)15-8-10-16(11-9-15)19(21)22/h2-4,9-14,18-19H,1,5-8,15H2,(H,24,25);9-18H,2-8H2,1H3,(H,24,25);6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23);8-15H,2-7,21H2,1H3,(H,22,23);8-11H,2-7,12-16H2,1H3,(H,22,23);8-11,14H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyHXNPKQDJUWOXRQ-UHFFFAOYSA-N
MW2003.73 g/mol
LogP30.70
Rot. Bonds48

About 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid

4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid (PubChem CID 158617182) has the molecular formula C125H159N5O15S and a molecular weight of 2003.73 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid
PubChem CID158617182
Molecular FormulaC125H159N5O15S
Molecular Weight2003.73 g/mol
Exact Mass2002.16
IUPAC Name4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid
SMILESCCCC1CCCC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1.CCCCC(CC)COc1nc(-c2ccc(C(=O)O)cc2)sc1C.CCCCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1.CCCCCCCc1ccc(-c2ccc(C(=O)NN)cc2)cc1.CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C.O=C(O)c1ccc(-c2ccc(OCCC=C(C3CC3)C3CC3)cc2)cc1
InChIInChI=1S/C23H24O3.C23H28O2.C21H26O4.C20H26N2O.C19H30N2O2.C19H25NO3S/c24-23(25)20-9-3-16(4-10-20)17-11-13-21(14-12-17)26-15-1-2-22(18-5-6-18)19-7-8-19;1-2-4-17-5-3-6-18(8-7-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25;1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23;1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(23)22-21;1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)18-10-8-17(9-11-18)19(22)23;1-4-6-7-14(5-2)12-23-17-13(3)24-18(20-17)15-8-10-16(11-9-15)19(21)22/h2-4,9-14,18-19H,1,5-8,15H2,(H,24,25);9-18H,2-8H2,1H3,(H,24,25);6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23);8-15H,2-7,21H2,1H3,(H,22,23);8-11H,2-7,12-16H2,1H3,(H,22,23);8-11,14H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyHXNPKQDJUWOXRQ-UHFFFAOYSA-N
XLogP30.70
TPSA297.91 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.73
LogP ≤ 530.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid (CID 158617182) is 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid is CCCC1CCCC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1.CCCCC(CC)COc1nc(-c2ccc(C(=O)O)cc2)sc1C.CCCCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1.CCCCCCCc1ccc(-c2ccc(C(=O)NN)cc2)cc1.CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C.O=C(O)c1ccc(-c2ccc(OCCC=C(C3CC3)C3CC3)cc2)cc1.
What is the InChIKey of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid?
The InChIKey is HXNPKQDJUWOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3.C23H28O2.C21H26O4.C20H26N2O.C19H30N2O2.C19H25NO3S/c24-23(25)20-9-3-16(4-10-20)17-11-13-21(14-12-17)26-15-1-2-22(18-5-6-18)19-7-8-19;1-2-4-17-5-3-6-18(8-7-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25;1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23;1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(23)22-21;1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)18-10-8-17(9-11-18)19(22)23;1-4-6-7-14(5-2)12-23-17-13(3)24-18(20-17)15-8-10-16(11-9-15)19(21)22/h2-4,9-14,18-19H,1,5-8,15H2,(H,24,25);9-18H,2-8H2,1H3,(H,24,25);6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23);8-15H,2-7,21H2,1H3,(H,22,23);8-11H,2-7,12-16H2,1H3,(H,22,23);8-11,14H,4-7,12H2,1-3H3,(H,21,22).
What are the key properties of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid?
4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid has a molecular weight of 2003.73 g/mol, XLogP of 30.70, 48 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid;4-[4-(4,4-dicyclopropylbut-3-enoxy)phenyl]benzoic acid;4-[4-(2-ethylhexoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid;4-(4-heptylphenyl)benzohydrazide;4-(4-octylpiperazin-1-yl)benzoic acid;4-[4-(4-propylcycloheptyl)phenyl]benzoic acid is sourced from PubChem (CID 158617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).