3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol

C43H40O4 — CID 141468799

IUPAC3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
SMILESOCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C43H40O4/c44-27-13-29-46-41-25-23-37(31-39(41)33-15-5-1-6-16-33)43(35-19-9-3-10-20-35,36-21-11-4-12-22-36)38-24-26-42(47-30-14-28-45)40(32-38)34-17-7-2-8-18-34/h1-12,15-26,31-32,44-45H,13-14,27-30H2
InChIKeyAOVMGSRTTZQROT-UHFFFAOYSA-N
MW620.79 g/mol
LogP8.93
Rot. Bonds14

About 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol

3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol (PubChem CID 141468799) has the molecular formula C43H40O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
PubChem CID141468799
Molecular FormulaC43H40O4
Molecular Weight620.79 g/mol
Exact Mass620.29
IUPAC Name3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
SMILESOCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C43H40O4/c44-27-13-29-46-41-25-23-37(31-39(41)33-15-5-1-6-16-33)43(35-19-9-3-10-20-35,36-21-11-4-12-22-36)38-24-26-42(47-30-14-28-45)40(32-38)34-17-7-2-8-18-34/h1-12,15-26,31-32,44-45H,13-14,27-30H2
InChIKeyAOVMGSRTTZQROT-UHFFFAOYSA-N
XLogP8.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol (CID 141468799) is 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol is OCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol?
The InChIKey is AOVMGSRTTZQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O4/c44-27-13-29-46-41-25-23-37(31-39(41)33-15-5-1-6-16-33)43(35-19-9-3-10-20-35,36-21-11-4-12-22-36)38-24-26-42(47-30-14-28-45)40(32-38)34-17-7-2-8-18-34/h1-12,15-26,31-32,44-45H,13-14,27-30H2.
What are the key properties of 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol?
3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol has a molecular weight of 620.79 g/mol, XLogP of 8.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol is sourced from PubChem (CID 141468799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).