3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one

C15H13ClO2 — CID 174601485

IUPAC3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1=CCC(O)(Cl)C=C1)c1ccccc1
InChIInChI=1S/C15H13ClO2/c16-15(18)10-8-12(9-11-15)6-7-14(17)13-4-2-1-3-5-13/h1-10,18H,11H2
InChIKeyPLHMWZNKNWKCHF-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one

3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one (PubChem CID 174601485) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
PubChem CID174601485
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1=CCC(O)(Cl)C=C1)c1ccccc1
InChIInChI=1S/C15H13ClO2/c16-15(18)10-8-12(9-11-15)6-7-14(17)13-4-2-1-3-5-13/h1-10,18H,11H2
InChIKeyPLHMWZNKNWKCHF-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-ol
CID 70055728
3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 174580102
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
CID 123267826
(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
CID 92909334
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
5,5-dichloro-2-(2-phenylethenyl)cyclohexa-1,3-diene
CID 152771326
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 67788779
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
CID 57353442

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one (CID 174601485) is 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one is O=C(C=CC1=CCC(O)(Cl)C=C1)c1ccccc1.
What is the InChIKey of 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one?
The InChIKey is PLHMWZNKNWKCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-15(18)10-8-12(9-11-15)6-7-14(17)13-4-2-1-3-5-13/h1-10,18H,11H2.
What are the key properties of 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one?
3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one has a molecular weight of 260.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 174601485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).