3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid

C25H23NO6 — CID 71174148

IUPAC3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)ccc1C
InChIInChI=1S/C25H23NO6/c1-14-3-6-17(13-18(14)19-11-15(23(29)30)4-8-22(19)32-2)26-24(31)25(9-10-25)16-5-7-20(27)21(28)12-16/h3-8,11-13,27-28H,9-10H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyPOASUYWXAVJIQD-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.45
Rot. Bonds6

About 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid

3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid (PubChem CID 71174148) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
PubChem CID71174148
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)ccc1C
InChIInChI=1S/C25H23NO6/c1-14-3-6-17(13-18(14)19-11-15(23(29)30)4-8-22(19)32-2)26-24(31)25(9-10-25)16-5-7-20(27)21(28)12-16/h3-8,11-13,27-28H,9-10H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyPOASUYWXAVJIQD-UHFFFAOYSA-N
XLogP4.45
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 59206871
1-(3,4-dihydroxyphenyl)-N-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 71174082
3-chloro-4-[5-[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid;molecular hydrogen
CID 159727506
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 71174377
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
N-(4-acetylphenyl)-1-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 110438984
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
4-[5-[[1-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-dimethylbenzamide
CID 143517066

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid (CID 71174148) is 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)ccc1C.
What is the InChIKey of 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The InChIKey is POASUYWXAVJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-14-3-6-17(13-18(14)19-11-15(23(29)30)4-8-22(19)32-2)26-24(31)25(9-10-25)16-5-7-20(27)21(28)12-16/h3-8,11-13,27-28H,9-10H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 71174148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).