4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

C29H29ClFN3O5 — CID 87237038

IUPAC4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C29H29ClFN3O5/c1-34-16-19(9-13-27(34)35)26(33-39)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23,39H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38)/b33-26+
InChIKeyKGXJMGLXRKFBQC-MHTZHOPKSA-N
MW554.02 g/mol
LogP4.95
Rot. Bonds8

About 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 87237038) has the molecular formula C29H29ClFN3O5 and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID87237038
Molecular FormulaC29H29ClFN3O5
Molecular Weight554.02 g/mol
Exact Mass553.18
IUPAC Name4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C29H29ClFN3O5/c1-34-16-19(9-13-27(34)35)26(33-39)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23,39H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38)/b33-26+
InChIKeyKGXJMGLXRKFBQC-MHTZHOPKSA-N
XLogP4.95
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid (CID 87237038) is 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(/C(CC(c2ccc(C(=O)NC3CCC(C(=O)O)CC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O.
What is the InChIKey of 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KGXJMGLXRKFBQC-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-34-16-19(9-13-27(34)35)26(33-39)15-23(21-4-2-3-5-24(21)30)18-8-12-22(25(31)14-18)28(36)32-20-10-6-17(7-11-20)29(37)38/h2-5,8-9,12-14,16-17,20,23,39H,6-7,10-11,15H2,1H3,(H,32,36)(H,37,38)/b33-26+.
What are the key properties of 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 554.02 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorobenzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87237038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).