3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol

C38H42O4 — CID 88560197

IUPAC3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol
SMILESOCCCc1ccc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CCCO)cc2)c2ccc(CC3CO3)cc2)cc1
InChIInChI=1S/C38H42O4/c39-21-1-3-27-5-13-31(14-6-27)37(33-17-9-29(10-18-33)23-35-25-41-35)38(32-15-7-28(8-16-32)4-2-22-40)34-19-11-30(12-20-34)24-36-26-42-36/h5-20,35-40H,1-4,21-26H2
InChIKeyLSWQIOORFDHNCE-UHFFFAOYSA-N
MW562.75 g/mol
LogP6.38
Rot. Bonds15

About 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol

3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol (PubChem CID 88560197) has the molecular formula C38H42O4 and a molecular weight of 562.75 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol
PubChem CID88560197
Molecular FormulaC38H42O4
Molecular Weight562.75 g/mol
Exact Mass562.31
IUPAC Name3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol
SMILESOCCCc1ccc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CCCO)cc2)c2ccc(CC3CO3)cc2)cc1
InChIInChI=1S/C38H42O4/c39-21-1-3-27-5-13-31(14-6-27)37(33-17-9-29(10-18-33)23-35-25-41-35)38(32-15-7-28(8-16-32)4-2-22-40)34-19-11-30(12-20-34)24-36-26-42-36/h5-20,35-40H,1-4,21-26H2
InChIKeyLSWQIOORFDHNCE-UHFFFAOYSA-N
XLogP6.38
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol (CID 88560197) is 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol is OCCCc1ccc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CCCO)cc2)c2ccc(CC3CO3)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol?
The InChIKey is LSWQIOORFDHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O4/c39-21-1-3-27-5-13-31(14-6-27)37(33-17-9-29(10-18-33)23-35-25-41-35)38(32-15-7-28(8-16-32)4-2-22-40)34-19-11-30(12-20-34)24-36-26-42-36/h5-20,35-40H,1-4,21-26H2.
What are the key properties of 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol?
3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol has a molecular weight of 562.75 g/mol, XLogP of 6.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3-hydroxypropyl)phenyl]-1,2-bis[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]propan-1-ol is sourced from PubChem (CID 88560197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).