2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H16FNO5 — CID 174755085

IUPAC2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO5/c1-17(16(23)24)8-2-3-12(15(21)22)13(17)9-19-14(20)10-4-6-11(18)7-5-10/h2-8,13H,9H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKOMXGNGWSZYECV-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.84
Rot. Bonds5

About 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174755085) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174755085
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO5/c1-17(16(23)24)8-2-3-12(15(21)22)13(17)9-19-14(20)10-4-6-11(18)7-5-10/h2-8,13H,9H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKOMXGNGWSZYECV-UHFFFAOYSA-N
XLogP1.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174755085) is 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1CNC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KOMXGNGWSZYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c1-17(16(23)24)8-2-3-12(15(21)22)13(17)9-19-14(20)10-4-6-11(18)7-5-10/h2-8,13H,9H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174755085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).