1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol

C28H20Cl4F2O4 — CID 54467960

IUPAC1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc(C(O)(c2ccc(Cl)cc2Cl)C(O)(c2ccc(OC)cc2F)c2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C28H20Cl4F2O4/c1-37-17-5-9-21(25(33)13-17)27(35,19-7-3-15(29)11-23(19)31)28(36,20-8-4-16(30)12-24(20)32)22-10-6-18(38-2)14-26(22)34/h3-14,35-36H,1-2H3
InChIKeyXGHLIEDFONYRIE-UHFFFAOYSA-N
MW600.27 g/mol
LogP7.77
Rot. Bonds7

About 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol

1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol (PubChem CID 54467960) has the molecular formula C28H20Cl4F2O4 and a molecular weight of 600.27 g/mol. Its IUPAC name is 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol
PubChem CID54467960
Molecular FormulaC28H20Cl4F2O4
Molecular Weight600.27 g/mol
Exact Mass598.01
IUPAC Name1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc(C(O)(c2ccc(Cl)cc2Cl)C(O)(c2ccc(OC)cc2F)c2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C28H20Cl4F2O4/c1-37-17-5-9-21(25(33)13-17)27(35,19-7-3-15(29)11-23(19)31)28(36,20-8-4-16(30)12-24(20)32)22-10-6-18(38-2)14-26(22)34/h3-14,35-36H,1-2H3
InChIKeyXGHLIEDFONYRIE-UHFFFAOYSA-N
XLogP7.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.27
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol (CID 54467960) is 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol is COc1ccc(C(O)(c2ccc(Cl)cc2Cl)C(O)(c2ccc(OC)cc2F)c2ccc(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol?
The InChIKey is XGHLIEDFONYRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl4F2O4/c1-37-17-5-9-21(25(33)13-17)27(35,19-7-3-15(29)11-23(19)31)28(36,20-8-4-16(30)12-24(20)32)22-10-6-18(38-2)14-26(22)34/h3-14,35-36H,1-2H3.
What are the key properties of 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol?
1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol has a molecular weight of 600.27 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol is sourced from PubChem (CID 54467960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).