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Triparanol

C27H32ClNO2 — CID 6536

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
InChIKeySYHDSBBKRLVLFF-UHFFFAOYSA-N
MW438.01 g/mol
LogP5.85
Rot. Bonds10

About Triparanol

Triparanol (PubChem CID 6536) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound NameTriparanol
PubChem CID6536
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Name2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
InChIKeySYHDSBBKRLVLFF-UHFFFAOYSA-N
XLogP5.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Clomiphene
CID 2800
4-Hydroxyclomifene
CID 3036167
Miproxifene
CID 3037015
4-Hydroxytoremifene
CID 3035198
Ethamoxytriphetol
CID 6222
4-[(1Z)-5-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylpent-1-en-1-yl]phenol
CID 24825443
1,4-Bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol
CID 44530997
1,4-Bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol
CID 44530999
alpha-(4-(2-(Diethylamino)ethoxy)phenyl)-alpha-phenylbenzeneethanol
CID 3018431

Frequently Asked Questions

What is the IUPAC name of Triparanol?
The IUPAC name of Triparanol (CID 6536) is 2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for Triparanol?
The canonical SMILES for Triparanol is CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of Triparanol?
The InChIKey is SYHDSBBKRLVLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3.
What are the key properties of Triparanol?
Triparanol has a molecular weight of 438.01 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Triparanol is sourced from PubChem (CID 6536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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