1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one

C11H11ClO2 — CID 115780949

IUPAC1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C11H11ClO2/c1-7(2)11(13)9-5-4-8(12)6-10(9)14-3/h4-6H,1H2,2-3H3
InChIKeyUDDWLDCZZBWROP-UHFFFAOYSA-N
MW210.66 g/mol
LogP3.11
Rot. Bonds3

About 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one

1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one (PubChem CID 115780949) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
PubChem CID115780949
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C11H11ClO2/c1-7(2)11(13)9-5-4-8(12)6-10(9)14-3/h4-6H,1H2,2-3H3
InChIKeyUDDWLDCZZBWROP-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.11
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

sodium (4-chloro-2-methoxybenzoyl)azanide
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(4-chloro-2-methoxyphenyl)-(2,4,6-trichlorophenyl)methanone
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methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
(4-chloro-2-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301430
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
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(4-chloro-2-methoxyphenyl) acetate
CID 45073631
4-chloro-1-methoxy-2-prop-1-en-2-ylbenzene;ethane
CID 143014444
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
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N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one (CID 115780949) is 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one?
The InChIKey is UDDWLDCZZBWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7(2)11(13)9-5-4-8(12)6-10(9)14-3/h4-6H,1H2,2-3H3.
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one?
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one has a molecular weight of 210.66 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 115780949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).