1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one

C17H18BrClO — CID 70094254

IUPAC1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one
SMILESO=C(CCCCCl)C1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H18BrClO/c18-17(16(20)8-4-5-13-19)11-9-15(10-12-17)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12-13H2
InChIKeyUSGZWYANNUGNNW-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.14
Rot. Bonds6

About 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one

1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one (PubChem CID 70094254) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one.

Molecular Properties

Compound Name1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one
PubChem CID70094254
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one
SMILESO=C(CCCCCl)C1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H18BrClO/c18-17(16(20)8-4-5-13-19)11-9-15(10-12-17)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12-13H2
InChIKeyUSGZWYANNUGNNW-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
CID 174854595
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
CID 172735714
CID 172735714
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one?
The IUPAC name of 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one (CID 70094254) is 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one.
What is the SMILES notation for 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one?
The canonical SMILES for 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one is O=C(CCCCCl)C1(Br)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one?
The InChIKey is USGZWYANNUGNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c18-17(16(20)8-4-5-13-19)11-9-15(10-12-17)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12-13H2.
What are the key properties of 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one?
1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one has a molecular weight of 353.69 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one is sourced from PubChem (CID 70094254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).