2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid

C16H15ClN2O5 — CID 915930

IUPAC2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H15ClN2O5/c1-23-13-7-11(15(20)21)12(8-14(13)24-2)19-16(22)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyNEERENZXAZIERC-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.70
Rot. Bonds5

About 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid

2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid (PubChem CID 915930) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
PubChem CID915930
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H15ClN2O5/c1-23-13-7-11(15(20)21)12(8-14(13)24-2)19-16(22)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyNEERENZXAZIERC-UHFFFAOYSA-N
XLogP3.70
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Avenanthramide 2
CID 101228785
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 804546
2-(3-Ethyl-ureido)-4,5-dimethoxy-benzoic acid
CID 920391
2-[(2-Benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid
CID 1311451
Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
CID 584792
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 44367760
Methyl 2-{[(2-fluorophenyl)carbamoyl]amino}-4,5-dimethoxybenzoate
CID 888737
Methyl 2-benzamido-4,5-dimethoxybenzoate
CID 717865
2-Cyclopropaneamido-4,5-dimethoxybenzoic acid
CID 804602
2-(Benzoylamino)-4,5-dimethoxybenzoic acid
CID 717923
4,5-Dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970413
Methyl 4,5-dimethoxy-2-[(3-methylbenzoyl)amino]benzoate
CID 717604

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid (CID 915930) is 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid?
The InChIKey is NEERENZXAZIERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-23-13-7-11(15(20)21)12(8-14(13)24-2)19-16(22)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid?
2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid has a molecular weight of 350.76 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 915930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).