3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid

C16H13Cl2NO4 — CID 70676769

IUPAC3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-23-14-10(3-2-4-11(14)16(21)22)15(20)19-8-9-5-6-12(17)13(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyKJHFFJDJSGIVMD-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.63
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid

3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid (PubChem CID 70676769) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
PubChem CID70676769
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-23-14-10(3-2-4-11(14)16(21)22)15(20)19-8-9-5-6-12(17)13(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyKJHFFJDJSGIVMD-UHFFFAOYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 24804716
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
CID 122575722
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2727206
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
2,3-dimethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]benzamide
CID 100531207
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid (CID 70676769) is 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid?
The InChIKey is KJHFFJDJSGIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-23-14-10(3-2-4-11(14)16(21)22)15(20)19-8-9-5-6-12(17)13(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid?
3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid has a molecular weight of 354.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 70676769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).