2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid

C19H18FNO6 — CID 108795600

IUPAC2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C19H18FNO6/c1-26-16-9-13(19(24)25)14(10-17(16)27-2)21-18(23)8-7-15(22)11-3-5-12(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyGGGMXSQWOJXDPD-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.14
Rot. Bonds8

About 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid

2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 108795600) has the molecular formula C19H18FNO6 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID108795600
Molecular FormulaC19H18FNO6
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C19H18FNO6/c1-26-16-9-13(19(24)25)14(10-17(16)27-2)21-18(23)8-7-15(22)11-3-5-12(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyGGGMXSQWOJXDPD-UHFFFAOYSA-N
XLogP3.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid
CID 108807047
N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 51159707
2-[(4-fluorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
CID 16774686
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
N-(5-fluoro-2-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9211912
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
2-[(4-fluorobenzoyl)amino]-4,5-dimethoxy-N-methylbenzamide
CID 34366934
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
4-methoxy-3-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 51090288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid (CID 108795600) is 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is GGGMXSQWOJXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO6/c1-26-16-9-13(19(24)25)14(10-17(16)27-2)21-18(23)8-7-15(22)11-3-5-12(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 375.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 108795600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).