5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid

C21H20FNO6 — CID 141024780

IUPAC5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid
SMILESCOc1ccc(F)cc1C1(CC(=O)C(=O)Nc2ccc(CO)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H20FNO6/c1-29-18-5-3-13(22)8-16(18)21(6-7-21)10-17(25)19(26)23-14-4-2-12(11-24)15(9-14)20(27)28/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyTXXSSBZMYAYCKK-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.65
Rot. Bonds8

About 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid

5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid (PubChem CID 141024780) has the molecular formula C21H20FNO6 and a molecular weight of 401.39 g/mol. Its IUPAC name is 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid
PubChem CID141024780
Molecular FormulaC21H20FNO6
Molecular Weight401.39 g/mol
Exact Mass401.13
IUPAC Name5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid
SMILESCOc1ccc(F)cc1C1(CC(=O)C(=O)Nc2ccc(CO)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H20FNO6/c1-29-18-5-3-13(22)8-16(18)21(6-7-21)10-17(25)19(26)23-14-4-2-12(11-24)15(9-14)20(27)28/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyTXXSSBZMYAYCKK-UHFFFAOYSA-N
XLogP2.65
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid with MolForge

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Related Compounds

[4-(5-fluoro-2-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82088194
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CID 115185186
2-[2-fluoro-4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]acetic acid
CID 122109940
2-[1-(carboxymethyl)cyclopropyl]-5-fluorobenzoic acid
CID 117348464
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403
5-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]-2-methylbenzoic acid
CID 119255092
2-[1-(5-tert-butyl-2-methoxyphenyl)cyclopropyl]acetic acid
CID 117410634
dimethyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]benzene-1,2-dicarboxylate
CID 102407593
methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871
2-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)acetamide
CID 9400761

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid (CID 141024780) is 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid is COc1ccc(F)cc1C1(CC(=O)C(=O)Nc2ccc(CO)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid?
The InChIKey is TXXSSBZMYAYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6/c1-29-18-5-3-13(22)8-16(18)21(6-7-21)10-17(25)19(26)23-14-4-2-12(11-24)15(9-14)20(27)28/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid?
5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid has a molecular weight of 401.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(5-fluoro-2-methoxyphenyl)cyclopropyl]-2-oxopropanoyl]amino]-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 141024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).