(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol

C31H32O3 — CID 70653939

IUPAC(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol
SMILESCOc1c(-c2ccccc2)cccc1C(O)c1cccc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H32O3/c1-31(2,3)27-20-12-19-26(30(27)34-21-22-13-7-5-8-14-22)28(32)25-18-11-17-24(29(25)33-4)23-15-9-6-10-16-23/h5-20,28,32H,21H2,1-4H3
InChIKeyWIPPCEZDAKJBRH-UHFFFAOYSA-N
MW452.59 g/mol
LogP7.32
Rot. Bonds7

About (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol

(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol (PubChem CID 70653939) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol.

Molecular Properties

Compound Name(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol
PubChem CID70653939
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol
SMILESCOc1c(-c2ccccc2)cccc1C(O)c1cccc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H32O3/c1-31(2,3)27-20-12-19-26(30(27)34-21-22-13-7-5-8-14-22)28(32)25-18-11-17-24(29(25)33-4)23-15-9-6-10-16-23/h5-20,28,32H,21H2,1-4H3
InChIKeyWIPPCEZDAKJBRH-UHFFFAOYSA-N
XLogP7.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol?
The IUPAC name of (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol (CID 70653939) is (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol.
What is the SMILES notation for (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol?
The canonical SMILES for (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol is COc1c(-c2ccccc2)cccc1C(O)c1cccc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol?
The InChIKey is WIPPCEZDAKJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3/c1-31(2,3)27-20-12-19-26(30(27)34-21-22-13-7-5-8-14-22)28(32)25-18-11-17-24(29(25)33-4)23-15-9-6-10-16-23/h5-20,28,32H,21H2,1-4H3.
What are the key properties of (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol?
(3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol has a molecular weight of 452.59 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-phenylmethoxyphenyl)-(2-methoxy-3-phenylphenyl)methanol is sourced from PubChem (CID 70653939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).