1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate

C14H16Cl2O2 — CID 175440268

IUPAC1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCCC(Cl)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl2O2/c1-2-3-4-13(16)18-14(17)10-7-11-5-8-12(15)9-6-11/h5-10,13H,2-4H2,1H3/b10-7+
InChIKeyKIIMAKFSNLOOAB-JXMROGBWSA-N
MW287.19 g/mol
LogP4.65
Rot. Bonds6

About 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate

1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 175440268) has the molecular formula C14H16Cl2O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID175440268
Molecular FormulaC14H16Cl2O2
Molecular Weight287.19 g/mol
Exact Mass286.05
IUPAC Name1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCCC(Cl)OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl2O2/c1-2-3-4-13(16)18-14(17)10-7-11-5-8-12(15)9-6-11/h5-10,13H,2-4H2,1H3/b10-7+
InChIKeyKIIMAKFSNLOOAB-JXMROGBWSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 82532766
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874223
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
tributyl-[(E)-2-(4-chlorophenyl)ethenyl]phosphanium
CID 102390527
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 175440268) is 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate is CCCCC(Cl)OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is KIIMAKFSNLOOAB-JXMROGBWSA-N. The full InChI is InChI=1S/C14H16Cl2O2/c1-2-3-4-13(16)18-14(17)10-7-11-5-8-12(15)9-6-11/h5-10,13H,2-4H2,1H3/b10-7+.
What are the key properties of 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate?
1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 287.19 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 175440268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).