1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol

C28H16Cl2F8O4 — CID 54038625

IUPAC1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1c(F)c(F)c(C(O)(c2ccc(Cl)cc2)C(O)(c2ccc(Cl)cc2)c2c(F)c(F)c(OC)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H16Cl2F8O4/c1-41-25-21(35)17(31)15(18(32)22(25)36)27(39,11-3-7-13(29)8-4-11)28(40,12-5-9-14(30)10-6-12)16-19(33)23(37)26(42-2)24(38)20(16)34/h3-10,39-40H,1-2H3
InChIKeyLKTAOMZOWGGPEK-UHFFFAOYSA-N
MW639.32 g/mol
LogP7.30
Rot. Bonds7

About 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol

1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol (PubChem CID 54038625) has the molecular formula C28H16Cl2F8O4 and a molecular weight of 639.32 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol
PubChem CID54038625
Molecular FormulaC28H16Cl2F8O4
Molecular Weight639.32 g/mol
Exact Mass638.03
IUPAC Name1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1c(F)c(F)c(C(O)(c2ccc(Cl)cc2)C(O)(c2ccc(Cl)cc2)c2c(F)c(F)c(OC)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H16Cl2F8O4/c1-41-25-21(35)17(31)15(18(32)22(25)36)27(39,11-3-7-13(29)8-4-11)28(40,12-5-9-14(30)10-6-12)16-19(33)23(37)26(42-2)24(38)20(16)34/h3-10,39-40H,1-2H3
InChIKeyLKTAOMZOWGGPEK-UHFFFAOYSA-N
XLogP7.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.32
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol with MolForge

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Related Compounds

2-(4-Chlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10309755
(S)-2-(4-chloro-benzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-pentan-2-ol
CID 11567630
1,1-Bis(4-chlorophenyl)-2-(4-fluorophenoxy)ethanol
CID 2728620
(R)-2-(4-chloro-benzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-pentan-2-ol
CID 44407314
1-(4-Chlorophenyl)-3,3,3-trifluoro-1-(4-methoxy-phenyl)propan-1-ol
CID 71604665
Tetrakis(4-methoxyphenyl)ethane-1,2-diol
CID 3456938
2-[(E)-3-(4-chlorophenyl)-1-hydroxy-1-(4-methoxyphenyl)allyl]phenol
CID 71593142
1,2-Bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 162400464
3,6-Bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane
CID 13275891
4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenol
CID 162640275
4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenol
CID 162640320
(2-Chlorophenyl)-(4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 10523621

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol (CID 54038625) is 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol is COc1c(F)c(F)c(C(O)(c2ccc(Cl)cc2)C(O)(c2ccc(Cl)cc2)c2c(F)c(F)c(OC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol?
The InChIKey is LKTAOMZOWGGPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2F8O4/c1-41-25-21(35)17(31)15(18(32)22(25)36)27(39,11-3-7-13(29)8-4-11)28(40,12-5-9-14(30)10-6-12)16-19(33)23(37)26(42-2)24(38)20(16)34/h3-10,39-40H,1-2H3.
What are the key properties of 1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol?
1,2-bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol has a molecular weight of 639.32 g/mol, XLogP of 7.30, 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-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol is sourced from PubChem (CID 54038625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).