[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate

C24H18ClF2NO3 — CID 40856984

IUPAC[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClF2NO3/c1-30-18-9-4-15(5-10-18)23(21-13-20(21)14-2-6-16(25)7-3-14)28-31-24(29)19-11-8-17(26)12-22(19)27/h2-12,20-21H,13H2,1H3/b28-23-/t20-,21-/m0/s1
InChIKeyNSHLIMBWNHJGRP-OMDPTLJQSA-N
MW441.86 g/mol
LogP5.99
Rot. Bonds6

About [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate

[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate (PubChem CID 40856984) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate
PubChem CID40856984
Molecular FormulaC24H18ClF2NO3
Molecular Weight441.86 g/mol
Exact Mass441.09
IUPAC Name[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate
SMILESCOc1ccc(/C(=N/OC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClF2NO3/c1-30-18-9-4-15(5-10-18)23(21-13-20(21)14-2-6-16(25)7-3-14)28-31-24(29)19-11-8-17(26)12-22(19)27/h2-12,20-21H,13H2,1H3/b28-23-/t20-,21-/m0/s1
InChIKeyNSHLIMBWNHJGRP-OMDPTLJQSA-N
XLogP5.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate 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 [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate?
The IUPAC name of [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate (CID 40856984) is [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate.
What is the SMILES notation for [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate?
The canonical SMILES for [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate is COc1ccc(/C(=N/OC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate?
The InChIKey is NSHLIMBWNHJGRP-OMDPTLJQSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c1-30-18-9-4-15(5-10-18)23(21-13-20(21)14-2-6-16(25)7-3-14)28-31-24(29)19-11-8-17(26)12-22(19)27/h2-12,20-21H,13H2,1H3/b28-23-/t20-,21-/m0/s1.
What are the key properties of [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate?
[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate has a molecular weight of 441.86 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate is sourced from PubChem (CID 40856984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).