2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid

C25H24ClFN2O6 — CID 18979857

IUPAC2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCCCOC(=O)c1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2cccnc2)c(F)cc1Cl
InChIInChI=1S/C25H24ClFN2O6/c1-2-3-11-35-25(34)18-12-21(20(27)13-19(18)26)29(22(30)15-7-6-10-28-14-15)23(31)16-8-4-5-9-17(16)24(32)33/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,32,33)
InChIKeyKSNSMDGUVDMQES-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.96
Rot. Bonds8

About 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 18979857) has the molecular formula C25H24ClFN2O6 and a molecular weight of 502.93 g/mol. Its IUPAC name is 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID18979857
Molecular FormulaC25H24ClFN2O6
Molecular Weight502.93 g/mol
Exact Mass502.13
IUPAC Name2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCCCOC(=O)c1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2cccnc2)c(F)cc1Cl
InChIInChI=1S/C25H24ClFN2O6/c1-2-3-11-35-25(34)18-12-21(20(27)13-19(18)26)29(22(30)15-7-6-10-28-14-15)23(31)16-8-4-5-9-17(16)24(32)33/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,32,33)
InChIKeyKSNSMDGUVDMQES-UHFFFAOYSA-N
XLogP4.96
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 18979857) is 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid is CCCCOC(=O)c1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2cccnc2)c(F)cc1Cl.
What is the InChIKey of 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is KSNSMDGUVDMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O6/c1-2-3-11-35-25(34)18-12-21(20(27)13-19(18)26)29(22(30)15-7-6-10-28-14-15)23(31)16-8-4-5-9-17(16)24(32)33/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,32,33).
What are the key properties of 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 18979857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).