1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one

C10H9ClO2 — CID 18981011

IUPAC1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
SMILESC=C(OC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-7(13-2)10(12)8-3-5-9(11)6-4-8/h3-6H,1H2,2H3
InChIKeyILWYVANKVBKZRI-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one

1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one (PubChem CID 18981011) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
PubChem CID18981011
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
SMILESC=C(OC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-7(13-2)10(12)8-3-5-9(11)6-4-8/h3-6H,1H2,2H3
InChIKeyILWYVANKVBKZRI-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
1-(4-chlorophenyl)ethenyl methyl carbonate
CID 11085134
2-(4-chlorophenyl)-2-oxoacetohydrazide
CID 163907159
4-chloro-N-[2-(4-methoxyphenyl)-2-oxoacetyl]benzamide
CID 102136458
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one (CID 18981011) is 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one is C=C(OC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one?
The InChIKey is ILWYVANKVBKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7(13-2)10(12)8-3-5-9(11)6-4-8/h3-6H,1H2,2H3.
What are the key properties of 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one?
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one has a molecular weight of 196.63 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one is sourced from PubChem (CID 18981011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).