1-(4-chloro-3-methylphenyl)pent-4-en-1-one

C12H13ClO — CID 114974964

IUPAC1-(4-chloro-3-methylphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H13ClO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h3,6-8H,1,4-5H2,2H3
InChIKeyNEWICTLWVKXOGN-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-chloro-3-methylphenyl)pent-4-en-1-one

1-(4-chloro-3-methylphenyl)pent-4-en-1-one (PubChem CID 114974964) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)pent-4-en-1-one
PubChem CID114974964
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-(4-chloro-3-methylphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H13ClO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h3,6-8H,1,4-5H2,2H3
InChIKeyNEWICTLWVKXOGN-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate
CID 121405316
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
3-azido-1-(4-chloro-3-methylphenyl)propan-1-one
CID 96000000
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
2-(4-bromophenyl)-1-(4-chloro-3-methylphenyl)ethanone
CID 113397199
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
1-(5-bromo-2-chlorophenyl)pent-4-en-1-one
CID 114974896
1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)pent-4-en-1-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)pent-4-en-1-one (CID 114974964) is 1-(4-chloro-3-methylphenyl)pent-4-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)pent-4-en-1-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)pent-4-en-1-one is C=CCCC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)pent-4-en-1-one?
The InChIKey is NEWICTLWVKXOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)pent-4-en-1-one?
1-(4-chloro-3-methylphenyl)pent-4-en-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)pent-4-en-1-one is sourced from PubChem (CID 114974964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).