(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate

C15H8Cl2O2 — CID 162411096

IUPAC(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
SMILESO=C(C#Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2O2/c16-12-4-1-11(2-5-12)3-10-15(18)19-14-8-6-13(17)7-9-14/h1-2,4-9H
InChIKeyOUIDNGQKSLREIN-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.95
Rot. Bonds1

About (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate

(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate (PubChem CID 162411096) has the molecular formula C15H8Cl2O2 and a molecular weight of 291.13 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
PubChem CID162411096
Molecular FormulaC15H8Cl2O2
Molecular Weight291.13 g/mol
Exact Mass289.99
IUPAC Name(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
SMILESO=C(C#Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2O2/c16-12-4-1-11(2-5-12)3-10-15(18)19-14-8-6-13(17)7-9-14/h1-2,4-9H
InChIKeyOUIDNGQKSLREIN-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
CID 139291678
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
CID 141333839
(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(4-chlorophenyl) 2,3-dihydroxypropanoate
CID 23616443
O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
CID 168864372
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211
(4-chlorophenyl) 2-aminoethylsulfanylformate
CID 581940

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate?
The IUPAC name of (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate (CID 162411096) is (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate?
The canonical SMILES for (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate is O=C(C#Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate?
The InChIKey is OUIDNGQKSLREIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2O2/c16-12-4-1-11(2-5-12)3-10-15(18)19-14-8-6-13(17)7-9-14/h1-2,4-9H.
What are the key properties of (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate?
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate has a molecular weight of 291.13 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 162411096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).