butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate

C13H15ClO2 — CID 130331827

IUPACbutan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-10(2)16-13(15)9-6-11-4-7-12(14)8-5-11/h4-10H,3H2,1-2H3/b9-6+
InChIKeyITCNPQVTRQZIFA-RMKNXTFCSA-N
MW238.71 g/mol
LogP3.69
Rot. Bonds4

About butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate

butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 130331827) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID130331827
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Namebutan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-10(2)16-13(15)9-6-11-4-7-12(14)8-5-11/h4-10H,3H2,1-2H3/b9-6+
InChIKeyITCNPQVTRQZIFA-RMKNXTFCSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.69
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

propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 175440268
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874223
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 130331827) is butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate is CCC(C)OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is ITCNPQVTRQZIFA-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-10(2)16-13(15)9-6-11-4-7-12(14)8-5-11/h4-10H,3H2,1-2H3/b9-6+.
What are the key properties of butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 238.71 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 130331827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).