(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone

C20H17ClO — CID 67224165

IUPAC(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(Cl)(Cc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C20H17ClO/c21-20(15-16-7-3-1-4-8-16)13-11-18(12-14-20)19(22)17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyKKVBXYFFCPVJIV-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.98
Rot. Bonds4

About (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone

(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 67224165) has the molecular formula C20H17ClO and a molecular weight of 308.81 g/mol. Its IUPAC name is (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID67224165
Molecular FormulaC20H17ClO
Molecular Weight308.81 g/mol
Exact Mass308.10
IUPAC Name(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(Cl)(Cc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C20H17ClO/c21-20(15-16-7-3-1-4-8-16)13-11-18(12-14-20)19(22)17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyKKVBXYFFCPVJIV-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517
(1-benzyl-2H-pyridin-4-yl)-phenylmethanone
CID 20805356
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 67224165) is (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone is O=C(C1=CCC(Cl)(Cc2ccccc2)C=C1)c1ccccc1.
What is the InChIKey of (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is KKVBXYFFCPVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO/c21-20(15-16-7-3-1-4-8-16)13-11-18(12-14-20)19(22)17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 308.81 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 67224165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).