[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate

C20H18ClNO2 — CID 6367748

IUPAC[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
SMILESO=C(O/N=C1/CCCC/C1=C\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c21-18-12-10-16(11-13-18)20(23)24-22-19-9-5-4-8-17(19)14-15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2/b17-14+,22-19-
InChIKeyRVMAFJBKFCVPEA-WZBLNXIKSA-N
MW339.82 g/mol
LogP5.51
Rot. Bonds3

About [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate

[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate (PubChem CID 6367748) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
PubChem CID6367748
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
SMILESO=C(O/N=C1/CCCC/C1=C\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c21-18-12-10-16(11-13-18)20(23)24-22-19-9-5-4-8-17(19)14-15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2/b17-14+,22-19-
InChIKeyRVMAFJBKFCVPEA-WZBLNXIKSA-N
XLogP5.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
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3-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]benzoic acid
CID 9582245
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-chlorobenzoate
CID 2815878
O-Benzoylbenzohydroximidoyl chloride
CID 9602488
1-{[(3-Chlorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5524658
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 5713498
3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
CID 44593005
(Benzhydrylideneamino) benzoate
CID 243495
N'-(benzoyloxy)-2-(4-chlorophenyl)ethanimidamide
CID 5893661
4-(p-Chlorobenzylidene)-3-phenyl-2-isoxazolin-5-one
CID 5378189
[1-(4-Fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2-chlorobenzoate
CID 5714245

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate?
The IUPAC name of [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate (CID 6367748) is [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate is O=C(O/N=C1/CCCC/C1=C\c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate?
The InChIKey is RVMAFJBKFCVPEA-WZBLNXIKSA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-18-12-10-16(11-13-18)20(23)24-22-19-9-5-4-8-17(19)14-15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2/b17-14+,22-19-.
What are the key properties of [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate?
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate has a molecular weight of 339.82 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 6367748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).