[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone

C21H19ClO — CID 174486763

IUPAC[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(Cl)(CCc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C21H19ClO/c22-21(14-11-17-7-3-1-4-8-17)15-12-19(13-16-21)20(23)18-9-5-2-6-10-18/h1-10,12-13,15H,11,14,16H2
InChIKeyMEGFSCXKLNUIRN-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.37
Rot. Bonds5

About [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 174486763) has the molecular formula C21H19ClO and a molecular weight of 322.84 g/mol. Its IUPAC name is [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID174486763
Molecular FormulaC21H19ClO
Molecular Weight322.84 g/mol
Exact Mass322.11
IUPAC Name[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(Cl)(CCc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C21H19ClO/c22-21(14-11-17-7-3-1-4-8-17)15-12-19(13-16-21)20(23)18-9-5-2-6-10-18/h1-10,12-13,15H,11,14,16H2
InChIKeyMEGFSCXKLNUIRN-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
(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-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517
[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
(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-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 174486763) is [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone is O=C(C1=CCC(Cl)(CCc2ccccc2)C=C1)c1ccccc1.
What is the InChIKey of [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is MEGFSCXKLNUIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO/c22-21(14-11-17-7-3-1-4-8-17)15-12-19(13-16-21)20(23)18-9-5-2-6-10-18/h1-10,12-13,15H,11,14,16H2.
What are the key properties of [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 322.84 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174486763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).