(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate

C9H6ClO2- — CID 86295026

IUPAC(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C/C(=C/[O-])c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,11H/p-1/b8-5-
InChIKeyBPCQPZCKKNFWCF-YVMONPNESA-M
MW181.60 g/mol
LogP1.24
Rot. Bonds2

About (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate

(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate (PubChem CID 86295026) has the molecular formula C9H6ClO2- and a molecular weight of 181.60 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate
PubChem CID86295026
Molecular FormulaC9H6ClO2-
Molecular Weight181.60 g/mol
Exact Mass181.01
IUPAC Name(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C/C(=C/[O-])c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,11H/p-1/b8-5-
InChIKeyBPCQPZCKKNFWCF-YVMONPNESA-M
XLogP1.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)-3-phenylprop-2-enal
CID 86741984
1,4-dichlorobenzene;formyl chloride
CID 174264230
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
3-(4-chlorophenyl)but-2-enal
CID 74343436
4-(4-chlorobenzoyl)benzaldehyde
CID 12925059
4-chloro(13C)benzoic acid
CID 66995527
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
1-chloro-4-[(E)-1,2-dichloro-2-(4-chlorophenyl)ethenyl]benzene
CID 13114440
3-chloro-2-phenylprop-2-enal
CID 85438099
4-chloro(13C)benzamide
CID 175798194

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate (CID 86295026) is (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate is O=C/C(=C/[O-])c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate?
The InChIKey is BPCQPZCKKNFWCF-YVMONPNESA-M. The full InChI is InChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,11H/p-1/b8-5-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate?
(E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate has a molecular weight of 181.60 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 86295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).