(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one

C22H21ClO — CID 134814010

IUPAC(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
SMILESCC(/C=C1\CCC/C(=C\c2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C22H21ClO/c1-16(18-6-3-2-4-7-18)14-19-8-5-9-20(22(19)24)15-17-10-12-21(23)13-11-17/h2-4,6-7,10-16H,5,8-9H2,1H3/b19-14+,20-15+
InChIKeyHGXHGJLUMKZKJI-PXXPDPNMSA-N
MW336.86 g/mol
LogP6.21
Rot. Bonds3

About (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one

(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one (PubChem CID 134814010) has the molecular formula C22H21ClO and a molecular weight of 336.86 g/mol. Its IUPAC name is (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
PubChem CID134814010
Molecular FormulaC22H21ClO
Molecular Weight336.86 g/mol
Exact Mass336.13
IUPAC Name(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
SMILESCC(/C=C1\CCC/C(=C\c2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C22H21ClO/c1-16(18-6-3-2-4-7-18)14-19-8-5-9-20(22(19)24)15-17-10-12-21(23)13-11-17/h2-4,6-7,10-16H,5,8-9H2,1H3/b19-14+,20-15+
InChIKeyHGXHGJLUMKZKJI-PXXPDPNMSA-N
XLogP6.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one (CID 134814010) is (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one is CC(/C=C1\CCC/C(=C\c2ccc(Cl)cc2)C1=O)c1ccccc1.
What is the InChIKey of (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one?
The InChIKey is HGXHGJLUMKZKJI-PXXPDPNMSA-N. The full InChI is InChI=1S/C22H21ClO/c1-16(18-6-3-2-4-7-18)14-19-8-5-9-20(22(19)24)15-17-10-12-21(23)13-11-17/h2-4,6-7,10-16H,5,8-9H2,1H3/b19-14+,20-15+.
What are the key properties of (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one?
(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one has a molecular weight of 336.86 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one is sourced from PubChem (CID 134814010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).