2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one

C21H23ClO — CID 162351581

IUPAC2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
SMILESCCCCCC(=Cc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23ClO/c1-3-4-5-6-19(15-17-9-13-20(22)14-10-17)21(23)18-11-7-16(2)8-12-18/h7-15H,3-6H2,1-2H3
InChIKeyNZASHJBVGQAIOK-UHFFFAOYSA-N
MW326.87 g/mol
LogP6.50
Rot. Bonds7

About 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one

2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one (PubChem CID 162351581) has the molecular formula C21H23ClO and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
PubChem CID162351581
Molecular FormulaC21H23ClO
Molecular Weight326.87 g/mol
Exact Mass326.14
IUPAC Name2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
SMILESCCCCCC(=Cc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23ClO/c1-3-4-5-6-19(15-17-9-13-20(22)14-10-17)21(23)18-11-7-16(2)8-12-18/h7-15H,3-6H2,1-2H3
InChIKeyNZASHJBVGQAIOK-UHFFFAOYSA-N
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
(Z)-3-(4-chlorophenyl)-2-fluoro-1-(4-methylphenyl)prop-2-en-1-one
CID 102132918
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
1-chloro-4-methylbenzene;pentane
CID 142041532
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one (CID 162351581) is 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one is CCCCCC(=Cc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one?
The InChIKey is NZASHJBVGQAIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO/c1-3-4-5-6-19(15-17-9-13-20(22)14-10-17)21(23)18-11-7-16(2)8-12-18/h7-15H,3-6H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one?
2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one has a molecular weight of 326.87 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one is sourced from PubChem (CID 162351581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).