(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one

C13H15ClO2 — CID 83056822

IUPAC(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
SMILESCOc1c(C)cc(/C=C/C(=O)CCl)cc1C
InChIInChI=1S/C13H15ClO2/c1-9-6-11(4-5-12(15)8-14)7-10(2)13(9)16-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyCUWRMZSGIJLMET-SNAWJCMRSA-N
MW238.71 g/mol
LogP3.13
Rot. Bonds4

About (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one

(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one (PubChem CID 83056822) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
PubChem CID83056822
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
SMILESCOc1c(C)cc(/C=C/C(=O)CCl)cc1C
InChIInChI=1S/C13H15ClO2/c1-9-6-11(4-5-12(15)8-14)7-10(2)13(9)16-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyCUWRMZSGIJLMET-SNAWJCMRSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.13
H-Bond Donors ≤ 50
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

1-chloro-4-(4-methylphenyl)but-3-en-2-one
CID 77040033
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
1-[4-[3-(4-methoxy-3,5-dimethylphenyl)prop-2-enoyl]phenyl]-3-propylurea
CID 175151212
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 22134835
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate
CID 102224738
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
5-(4-chloro-2-methylbutan-2-yl)-2-methoxy-1,3-dimethylbenzene
CID 83068458

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one (CID 83056822) is (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one is COc1c(C)cc(/C=C/C(=O)CCl)cc1C.
What is the InChIKey of (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one?
The InChIKey is CUWRMZSGIJLMET-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-9-6-11(4-5-12(15)8-14)7-10(2)13(9)16-3/h4-7H,8H2,1-3H3/b5-4+.
What are the key properties of (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one?
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one has a molecular weight of 238.71 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one is sourced from PubChem (CID 83056822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).