4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol

C35H32O3 — CID 58868421

IUPAC4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol
SMILES[2H]Oc1ccc(-c2ccc(C(C)(c3ccc(O)cc3)c3ccc(C(C)(C)c4ccc(O[2H])cc4)cc3)cc2)cc1
InChIInChI=1S/C35H32O3/c1-34(2,27-14-20-32(37)21-15-27)26-10-12-29(13-11-26)35(3,30-16-22-33(38)23-17-30)28-8-4-24(5-9-28)25-6-18-31(36)19-7-25/h4-23,36-38H,1-3H3/i/hD2
InChIKeyXVADBTYLJHKAIX-ZSJDYOACSA-N
MW502.65 g/mol
LogP8.15
Rot. Bonds8

About 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol

4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol (PubChem CID 58868421) has the molecular formula C35H32O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol
PubChem CID58868421
Molecular FormulaC35H32O3
Molecular Weight502.65 g/mol
Exact Mass502.25
IUPAC Name4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol
SMILES[2H]Oc1ccc(-c2ccc(C(C)(c3ccc(O)cc3)c3ccc(C(C)(C)c4ccc(O[2H])cc4)cc3)cc2)cc1
InChIInChI=1S/C35H32O3/c1-34(2,27-14-20-32(37)21-15-27)26-10-12-29(13-11-26)35(3,30-16-22-33(38)23-17-30)28-8-4-24(5-9-28)25-6-18-31(36)19-7-25/h4-23,36-38H,1-3H3/i/hD2
InChIKeyXVADBTYLJHKAIX-ZSJDYOACSA-N
XLogP8.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol?
The IUPAC name of 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol (CID 58868421) is 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol.
What is the SMILES notation for 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol?
The canonical SMILES for 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol is [2H]Oc1ccc(-c2ccc(C(C)(c3ccc(O)cc3)c3ccc(C(C)(C)c4ccc(O[2H])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol?
The InChIKey is XVADBTYLJHKAIX-ZSJDYOACSA-N. The full InChI is InChI=1S/C35H32O3/c1-34(2,27-14-20-32(37)21-15-27)26-10-12-29(13-11-26)35(3,30-16-22-33(38)23-17-30)28-8-4-24(5-9-28)25-6-18-31(36)19-7-25/h4-23,36-38H,1-3H3/i/hD2.
What are the key properties of 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol?
4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol has a molecular weight of 502.65 g/mol, XLogP of 8.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-deuteriooxyphenyl)phenyl]-1-[4-[2-(4-deuteriooxyphenyl)propan-2-yl]phenyl]ethyl]phenol is sourced from PubChem (CID 58868421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).