5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid

C18H15ClFNO5 — CID 108807047

IUPAC5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C18H15ClFNO5/c1-26-16-9-14(13(19)8-12(16)18(24)25)21-17(23)7-6-15(22)10-2-4-11(20)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyRNIFZFJSWBQEMM-UHFFFAOYSA-N
MW379.77 g/mol
LogP3.79
Rot. Bonds7

About 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid

5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid (PubChem CID 108807047) has the molecular formula C18H15ClFNO5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid
PubChem CID108807047
Molecular FormulaC18H15ClFNO5
Molecular Weight379.77 g/mol
Exact Mass379.06
IUPAC Name5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C18H15ClFNO5/c1-26-16-9-14(13(19)8-12(16)18(24)25)21-17(23)7-6-15(22)10-2-4-11(20)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyRNIFZFJSWBQEMM-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
CID 108795600
N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 51159707
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26620549
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79264721
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
N-[4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 26877905
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457
5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79271305
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxo-4-phenylbutanamide
CID 9397958

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid (CID 108807047) is 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid?
The InChIKey is RNIFZFJSWBQEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO5/c1-26-16-9-14(13(19)8-12(16)18(24)25)21-17(23)7-6-15(22)10-2-4-11(20)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid?
5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid has a molecular weight of 379.77 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 108807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).