2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene

C49H52F4O2 — CID 54032597

IUPAC2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCC1CCC(COc2cc(-c3ccccc3)c(-c3ccc(-c4ccc(F)cc4)c(F)c3OCC3CCC(CC)CC3)c(-c3ccc(F)cc3)c2F)CC1
InChIInChI=1S/C49H52F4O2/c1-3-8-33-13-17-34(18-14-33)30-54-44-29-43(36-9-6-5-7-10-36)46(45(48(44)53)38-21-25-40(51)26-22-38)42-28-27-41(37-19-23-39(50)24-20-37)47(52)49(42)55-31-35-15-11-32(4-2)12-16-35/h5-7,9-10,19-29,32-35H,3-4,8,11-18,30-31H2,1-2H3
InChIKeyMKHRRWOMIDCUMK-UHFFFAOYSA-N
MW748.95 g/mol
LogP14.49
Rot. Bonds13

About 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene

2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene (PubChem CID 54032597) has the molecular formula C49H52F4O2 and a molecular weight of 748.95 g/mol. Its IUPAC name is 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene
PubChem CID54032597
Molecular FormulaC49H52F4O2
Molecular Weight748.95 g/mol
Exact Mass748.39
IUPAC Name2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCC1CCC(COc2cc(-c3ccccc3)c(-c3ccc(-c4ccc(F)cc4)c(F)c3OCC3CCC(CC)CC3)c(-c3ccc(F)cc3)c2F)CC1
InChIInChI=1S/C49H52F4O2/c1-3-8-33-13-17-34(18-14-33)30-54-44-29-43(36-9-6-5-7-10-36)46(45(48(44)53)38-21-25-40(51)26-22-38)42-28-27-41(37-19-23-39(50)24-20-37)47(52)49(42)55-31-35-15-11-32(4-2)12-16-35/h5-7,9-10,19-29,32-35H,3-4,8,11-18,30-31H2,1-2H3
InChIKeyMKHRRWOMIDCUMK-UHFFFAOYSA-N
XLogP14.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene?
The IUPAC name of 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene (CID 54032597) is 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene?
The canonical SMILES for 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene is CCCC1CCC(COc2cc(-c3ccccc3)c(-c3ccc(-c4ccc(F)cc4)c(F)c3OCC3CCC(CC)CC3)c(-c3ccc(F)cc3)c2F)CC1.
What is the InChIKey of 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene?
The InChIKey is MKHRRWOMIDCUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F4O2/c1-3-8-33-13-17-34(18-14-33)30-54-44-29-43(36-9-6-5-7-10-36)46(45(48(44)53)38-21-25-40(51)26-22-38)42-28-27-41(37-19-23-39(50)24-20-37)47(52)49(42)55-31-35-15-11-32(4-2)12-16-35/h5-7,9-10,19-29,32-35H,3-4,8,11-18,30-31H2,1-2H3.
What are the key properties of 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene?
2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene has a molecular weight of 748.95 g/mol, XLogP of 14.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethylcyclohexyl)methoxy]-3-fluoro-4-(4-fluorophenyl)phenyl]-4-fluoro-3-(4-fluorophenyl)-1-phenyl-5-[(4-propylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 54032597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).