chloro 3-phenylhex-2-enoate

C12H13ClO2 — CID 70423435

IUPACchloro 3-phenylhex-2-enoate
SMILESCCCC(=CC(=O)OCl)c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-6-11(9-12(14)15-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyAVSYPNUGJGBBIQ-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.57
Rot. Bonds4

About chloro 3-phenylhex-2-enoate

chloro 3-phenylhex-2-enoate (PubChem CID 70423435) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is chloro 3-phenylhex-2-enoate.

Molecular Properties

Compound Namechloro 3-phenylhex-2-enoate
PubChem CID70423435
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namechloro 3-phenylhex-2-enoate
SMILESCCCC(=CC(=O)OCl)c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-6-11(9-12(14)15-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyAVSYPNUGJGBBIQ-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

1-phenylbutan-1-one
CID 10315
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
1-phenylbutan-1-one;hydrobromide
CID 139638507
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
methanethiol;1-phenylbutan-1-one
CID 143799522
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
pentan-2-one;1-phenylethanone
CID 142883835

Frequently Asked Questions

What is the IUPAC name of chloro 3-phenylhex-2-enoate?
The IUPAC name of chloro 3-phenylhex-2-enoate (CID 70423435) is chloro 3-phenylhex-2-enoate.
What is the SMILES notation for chloro 3-phenylhex-2-enoate?
The canonical SMILES for chloro 3-phenylhex-2-enoate is CCCC(=CC(=O)OCl)c1ccccc1.
What is the InChIKey of chloro 3-phenylhex-2-enoate?
The InChIKey is AVSYPNUGJGBBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-6-11(9-12(14)15-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of chloro 3-phenylhex-2-enoate?
chloro 3-phenylhex-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-phenylhex-2-enoate is sourced from PubChem (CID 70423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).