5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid

C29H25ClN2O5 — CID 121332658

IUPAC5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(Oc3cccc(C)c3C)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIInChI=1S/C29H25ClN2O5/c1-17-7-6-10-25(18(17)2)37-27-14-12-20(19-11-13-26(36-3)21(15-19)28(33)34)16-24(27)32-29(35)31-23-9-5-4-8-22(23)30/h4-16H,1-3H3,(H,33,34)(H2,31,32,35)
InChIKeyRBFPORLADFNVPT-UHFFFAOYSA-N
MW516.98 g/mol
LogP7.77
Rot. Bonds7

About 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid

5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid (PubChem CID 121332658) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
PubChem CID121332658
Molecular FormulaC29H25ClN2O5
Molecular Weight516.98 g/mol
Exact Mass516.15
IUPAC Name5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(Oc3cccc(C)c3C)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIInChI=1S/C29H25ClN2O5/c1-17-7-6-10-25(18(17)2)37-27-14-12-20(19-11-13-26(36-3)21(15-19)28(33)34)16-24(27)32-29(35)31-23-9-5-4-8-22(23)30/h4-16H,1-3H3,(H,33,34)(H2,31,32,35)
InChIKeyRBFPORLADFNVPT-UHFFFAOYSA-N
XLogP7.77
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid
CID 121332718
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
CID 121332686
5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid
CID 121332569
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid
CID 121332656
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121332744
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-chloro-2-methylphenyl)urea
CID 108991794
1-(2-chlorophenyl)-3-[2-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)phenyl]urea
CID 143404539
5-bromo-N-(2-chlorophenyl)-2-methoxybenzamide
CID 1121307
2-chloro-N-(2-chlorophenyl)-3-methoxybenzamide
CID 45051392
(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 38916474
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 46771651

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid (CID 121332658) is 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(Oc3cccc(C)c3C)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid?
The InChIKey is RBFPORLADFNVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-17-7-6-10-25(18(17)2)37-27-14-12-20(19-11-13-26(36-3)21(15-19)28(33)34)16-24(27)32-29(35)31-23-9-5-4-8-22(23)30/h4-16H,1-3H3,(H,33,34)(H2,31,32,35).
What are the key properties of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid?
5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid has a molecular weight of 516.98 g/mol, XLogP of 7.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 121332658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).