(3-chlorophenyl) 3-(3-chlorophenyl)propanoate

C15H12Cl2O2 — CID 1407466

IUPAC(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
SMILESO=C(CCc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2O2/c16-12-4-1-3-11(9-12)7-8-15(18)19-14-6-2-5-13(17)10-14/h1-6,9-10H,7-8H2
InChIKeyNOBFEJLKADVKBS-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.53
Rot. Bonds4

About (3-chlorophenyl) 3-(3-chlorophenyl)propanoate

(3-chlorophenyl) 3-(3-chlorophenyl)propanoate (PubChem CID 1407466) has the molecular formula C15H12Cl2O2 and a molecular weight of 295.17 g/mol. Its IUPAC name is (3-chlorophenyl) 3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
PubChem CID1407466
Molecular FormulaC15H12Cl2O2
Molecular Weight295.17 g/mol
Exact Mass294.02
IUPAC Name(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
SMILESO=C(CCc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2O2/c16-12-4-1-3-11(9-12)7-8-15(18)19-14-6-2-5-13(17)10-14/h1-6,9-10H,7-8H2
InChIKeyNOBFEJLKADVKBS-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
[4-(methanesulfonamido)phenyl] 3-(3-chlorophenyl)propanoate
CID 47583628
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
3-(3-chlorophenyl)propanoate
CID 6946708
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
CID 70464798
CID 70464798
2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
CID 78832630
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3-(3-chlorophenyl)propanoate?
The IUPAC name of (3-chlorophenyl) 3-(3-chlorophenyl)propanoate (CID 1407466) is (3-chlorophenyl) 3-(3-chlorophenyl)propanoate.
What is the SMILES notation for (3-chlorophenyl) 3-(3-chlorophenyl)propanoate?
The canonical SMILES for (3-chlorophenyl) 3-(3-chlorophenyl)propanoate is O=C(CCc1cccc(Cl)c1)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 3-(3-chlorophenyl)propanoate?
The InChIKey is NOBFEJLKADVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2/c16-12-4-1-3-11(9-12)7-8-15(18)19-14-6-2-5-13(17)10-14/h1-6,9-10H,7-8H2.
What are the key properties of (3-chlorophenyl) 3-(3-chlorophenyl)propanoate?
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate has a molecular weight of 295.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 1407466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).