propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C12H12Cl2O2 — CID 19177097

IUPACpropyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+
InChIKeyJKKNKZVXGZCWAK-GQCTYLIASA-N
MW259.13 g/mol
LogP3.96
Rot. Bonds4

About propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 19177097) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID19177097
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Namepropyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+
InChIKeyJKKNKZVXGZCWAK-GQCTYLIASA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.96
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

propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528204
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 19177097) is propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CCCOC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is JKKNKZVXGZCWAK-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+.
What are the key properties of propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 259.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19177097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).