5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C17H17FN2O4 — CID 170053442

IUPAC5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)c1ccc(F)cc1)C1(C)C=CC(OC)=C(C(=O)O)C1
InChIInChI=1S/C17H17FN2O4/c1-17(8-7-13(24-2)12(9-17)15(22)23)16(19)20-14(21)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyGBWQCFYHHWUDNP-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.48
Rot. Bonds4

About 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 170053442) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID170053442
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)c1ccc(F)cc1)C1(C)C=CC(OC)=C(C(=O)O)C1
InChIInChI=1S/C17H17FN2O4/c1-17(8-7-13(24-2)12(9-17)15(22)23)16(19)20-14(21)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyGBWQCFYHHWUDNP-UHFFFAOYSA-N
XLogP2.48
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628
N-(dimethylcarbamoyl)-4-fluorobenzamide
CID 134890610
1-(4-fluorobenzoyl)-N-methyl-2,3-dihydroindole-4-carboxamide
CID 53160037
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide
CID 7573816
CID 170307924
CID 170307924
3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
CID 88569484
2-[(4-fluorobenzoyl)amino]-4,5-dimethoxy-N-methylbenzamide
CID 34366934
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-fluorobenzamide
CID 4603771
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213

Frequently Asked Questions

What is the IUPAC name of 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 170053442) is 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is [H]/N=C(\NC(=O)c1ccc(F)cc1)C1(C)C=CC(OC)=C(C(=O)O)C1.
What is the InChIKey of 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is GBWQCFYHHWUDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(8-7-13(24-2)12(9-17)15(22)23)16(19)20-14(21)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(4-fluorobenzoyl)carbamimidoyl]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 170053442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).