3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate

C13H13ClO3 — CID 101432870

IUPAC3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(=O)CCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-10(15)8-9-17-13(16)7-4-11-2-5-12(14)6-3-11/h2-7H,8-9H2,1H3/b7-4+
InChIKeyGPHNDNDQQBRBGV-QPJJXVBHSA-N
MW252.70 g/mol
LogP2.88
Rot. Bonds5

About 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate

3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 101432870) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID101432870
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(=O)CCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-10(15)8-9-17-13(16)7-4-11-2-5-12(14)6-3-11/h2-7H,8-9H2,1H3/b7-4+
InChIKeyGPHNDNDQQBRBGV-QPJJXVBHSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 82532766
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 70561618
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265

Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 101432870) is 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate is CC(=O)CCOC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is GPHNDNDQQBRBGV-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-10(15)8-9-17-13(16)7-4-11-2-5-12(14)6-3-11/h2-7H,8-9H2,1H3/b7-4+.
What are the key properties of 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate?
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 252.70 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 101432870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).