(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one

C22H23ClO2 — CID 6054637

IUPAC(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H23ClO2/c1-25-22-14-8-16(15-20(22)23)7-13-21(24)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b13-7+
InChIKeyHTJYZYCWCWIQSQ-NTUHNPAUSA-N
MW354.88 g/mol
LogP6.29
Rot. Bonds5

About (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one

(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one (PubChem CID 6054637) has the molecular formula C22H23ClO2 and a molecular weight of 354.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
PubChem CID6054637
Molecular FormulaC22H23ClO2
Molecular Weight354.88 g/mol
Exact Mass354.14
IUPAC Name(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H23ClO2/c1-25-22-14-8-16(15-20(22)23)7-13-21(24)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b13-7+
InChIKeyHTJYZYCWCWIQSQ-NTUHNPAUSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-cyclohexylphenyl)-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 23508869
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
N-[3-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide
CID 4831195
[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502
(E)-4-(4-cyclohexylphenyl)but-3-en-2-one
CID 124662300
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4516655
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-1-(4-cyclohexylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1472918
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one (CID 6054637) is (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
The InChIKey is HTJYZYCWCWIQSQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H23ClO2/c1-25-22-14-8-16(15-20(22)23)7-13-21(24)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3/b13-7+.
What are the key properties of (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one has a molecular weight of 354.88 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6054637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).