1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one

C12H13ClO2 — CID 11629961

IUPAC1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h5-7H,2,4H2,1,3H3
InChIKeyZEOVRRHGWFOOEL-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.50
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one

1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one (PubChem CID 11629961) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
PubChem CID11629961
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h5-7H,2,4H2,1,3H3
InChIKeyZEOVRRHGWFOOEL-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.50
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

2-(3-chloro-4-methoxyphenyl)-N,N-diethyl-2-oxoacetamide
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1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
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1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2-oxoacetamide
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1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
2-chloro-1-methoxy-4-(1-phenylethenyl)benzene
CID 71342253
2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one (CID 11629961) is 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one?
The InChIKey is ZEOVRRHGWFOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-4-8(2)12(14)9-5-6-11(15-3)10(13)7-9/h5-7H,2,4H2,1,3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one?
1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one has a molecular weight of 224.69 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one is sourced from PubChem (CID 11629961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).