2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid

C17H14FNO6 — CID 122575722

IUPAC2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C(=O)NCc2ccc(C(=O)O)c(F)c2)c1C(=O)O
InChIInChI=1S/C17H14FNO6/c1-25-13-4-2-3-11(14(13)17(23)24)15(20)19-8-9-5-6-10(16(21)22)12(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKTIYQIDYOBUIFR-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.16
Rot. Bonds6

About 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid

2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid (PubChem CID 122575722) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
PubChem CID122575722
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C(=O)NCc2ccc(C(=O)O)c(F)c2)c1C(=O)O
InChIInChI=1S/C17H14FNO6/c1-25-13-4-2-3-11(14(13)17(23)24)15(20)19-8-9-5-6-10(16(21)22)12(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKTIYQIDYOBUIFR-UHFFFAOYSA-N
XLogP2.16
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-6-methylbenzamide
CID 131891690
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)benzamide
CID 167945432
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid?
The IUPAC name of 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid (CID 122575722) is 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid?
The canonical SMILES for 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid is COc1cccc(C(=O)NCc2ccc(C(=O)O)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid?
The InChIKey is KTIYQIDYOBUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-25-13-4-2-3-11(14(13)17(23)24)15(20)19-8-9-5-6-10(16(21)22)12(18)7-9/h2-7H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid?
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid has a molecular weight of 347.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid is sourced from PubChem (CID 122575722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).