1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)

C33H34Cl2O6 — CID 66728211

IUPAC1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)
SMILESCCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.OC(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2O2.2C9H10O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11;2*1-2-7-3-5-8(6-4-7)9(10)11/h1-8,14-15,18-19H,9H2;2*3-6H,2H2,1H3,(H,10,11)
InChIKeyTWAXWLIRPRFCSM-UHFFFAOYSA-N
MW597.54 g/mol
LogP8.04
Rot. Bonds8

About 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)

1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid) (PubChem CID 66728211) has the molecular formula C33H34Cl2O6 and a molecular weight of 597.54 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid).

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)
PubChem CID66728211
Molecular FormulaC33H34Cl2O6
Molecular Weight597.54 g/mol
Exact Mass596.17
IUPAC Name1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)
SMILESCCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.OC(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2O2.2C9H10O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11;2*1-2-7-3-5-8(6-4-7)9(10)11/h1-8,14-15,18-19H,9H2;2*3-6H,2H2,1H3,(H,10,11)
InChIKeyTWAXWLIRPRFCSM-UHFFFAOYSA-N
XLogP8.04
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.54
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-chlorophenyl)-3-(4-ethylanilino)-3-phenylpropan-1-ol
CID 132590791
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
4-chloro(13C)benzoic acid
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4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
CID 141204468
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
1-(4-ethylphenyl)-3,3-dimethylbutan-1-ol
CID 61088685
4-chlorobenzoic acid;fluoromethane
CID 174932068
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-ethylbenzenesulfonamide
CID 110663517

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)?
The IUPAC name of 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid) (CID 66728211) is 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid).
What is the SMILES notation for 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)?
The canonical SMILES for 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid) is CCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.OC(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)?
The InChIKey is TWAXWLIRPRFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2.2C9H10O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11;2*1-2-7-3-5-8(6-4-7)9(10)11/h1-8,14-15,18-19H,9H2;2*3-6H,2H2,1H3,(H,10,11).
What are the key properties of 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)?
1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid) has a molecular weight of 597.54 g/mol, XLogP of 8.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid) is sourced from PubChem (CID 66728211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).