1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol

C30H24F6O4 — CID 162400464

IUPAC1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESCOc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)C(O)(c2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H24F6O4/c1-39-25-15-11-21(12-16-25)27(37,19-3-7-23(8-4-19)29(31,32)33)28(38,22-13-17-26(40-2)18-14-22)20-5-9-24(10-6-20)30(34,35)36/h3-18,37-38H,1-2H3
InChIKeyBGXZIUXFCIQHOB-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.91
Rot. Bonds7

About 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol

1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol (PubChem CID 162400464) has the molecular formula C30H24F6O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol
PubChem CID162400464
Molecular FormulaC30H24F6O4
Molecular Weight562.51 g/mol
Exact Mass562.16
IUPAC Name1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESCOc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)C(O)(c2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H24F6O4/c1-39-25-15-11-21(12-16-25)27(37,19-3-7-23(8-4-19)29(31,32)33)28(38,22-13-17-26(40-2)18-14-22)20-5-9-24(10-6-20)30(34,35)36/h3-18,37-38H,1-2H3
InChIKeyBGXZIUXFCIQHOB-UHFFFAOYSA-N
XLogP6.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol (CID 162400464) is 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol is COc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)C(O)(c2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol?
The InChIKey is BGXZIUXFCIQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6O4/c1-39-25-15-11-21(12-16-25)27(37,19-3-7-23(8-4-19)29(31,32)33)28(38,22-13-17-26(40-2)18-14-22)20-5-9-24(10-6-20)30(34,35)36/h3-18,37-38H,1-2H3.
What are the key properties of 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol?
1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol has a molecular weight of 562.51 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 162400464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).