4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid

C12H11F2NO6 — CID 107214931

IUPAC4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
SMILESCOC(=O)C(O)CNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H11F2NO6/c1-21-12(20)9(16)4-15-10(17)5-2-7(13)8(14)3-6(5)11(18)19/h2-3,9,16H,4H2,1H3,(H,15,17)(H,18,19)
InChIKeyXGCGYJZUKOMXCI-UHFFFAOYSA-N
MW303.22 g/mol
LogP-0.07
Rot. Bonds5

About 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid

4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid (PubChem CID 107214931) has the molecular formula C12H11F2NO6 and a molecular weight of 303.22 g/mol. Its IUPAC name is 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
PubChem CID107214931
Molecular FormulaC12H11F2NO6
Molecular Weight303.22 g/mol
Exact Mass303.06
IUPAC Name4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
SMILESCOC(=O)C(O)CNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H11F2NO6/c1-21-12(20)9(16)4-15-10(17)5-2-7(13)8(14)3-6(5)11(18)19/h2-3,9,16H,4H2,1H3,(H,15,17)(H,18,19)
InChIKeyXGCGYJZUKOMXCI-UHFFFAOYSA-N
XLogP-0.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-fluoro-6-methoxybenzoyl)amino]-2-hydroxypropanoate
CID 103957956
methyl 2-hydroxy-3-[(2-hydroxybenzoyl)amino]propanoate
CID 113344182
4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
CID 104759074
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
2-amino-N-(3-amino-2-hydroxy-3-oxopropyl)-4,5-difluorobenzamide
CID 114152397
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
CID 107214934
methyl 3-[(2,5-dibromobenzoyl)amino]-2-hydroxypropanoate
CID 104920530
methyl 3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-2-hydroxypropanoate
CID 104889728
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
methyl 3-[(2-amino-4-methoxybenzoyl)amino]-2-hydroxypropanoate
CID 107222746
methyl 3-[[2-[acetyl(methyl)amino]benzoyl]amino]-2-hydroxypropanoate
CID 103958098
methyl 2-hydroxy-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103879325

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid (CID 107214931) is 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid is COC(=O)C(O)CNC(=O)c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?
The InChIKey is XGCGYJZUKOMXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO6/c1-21-12(20)9(16)4-15-10(17)5-2-7(13)8(14)3-6(5)11(18)19/h2-3,9,16H,4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid?
4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid has a molecular weight of 303.22 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 107214931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).