3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate

C12H8ClIO2 — CID 70561618

IUPAC3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC#CI
InChIInChI=1S/C12H8ClIO2/c13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14/h2-7H,9H2/b7-4+
InChIKeyKXFYXLGNBTXRHM-QPJJXVBHSA-N
MW346.55 g/mol
LogP3.29
Rot. Bonds3

About 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate

3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 70561618) has the molecular formula C12H8ClIO2 and a molecular weight of 346.55 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID70561618
Molecular FormulaC12H8ClIO2
Molecular Weight346.55 g/mol
Exact Mass345.93
IUPAC Name3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCC#CI
InChIInChI=1S/C12H8ClIO2/c13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14/h2-7H,9H2/b7-4+
InChIKeyKXFYXLGNBTXRHM-QPJJXVBHSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 82532766
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 70561618) is 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)OCC#CI.
What is the InChIKey of 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is KXFYXLGNBTXRHM-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H8ClIO2/c13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14/h2-7H,9H2/b7-4+.
What are the key properties of 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate?
3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 346.55 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 70561618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).