1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene

C34H27ClF2O3 — CID 141328755

IUPAC1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene
SMILESCCOc1c(-c2ccccc2)c(F)c(-c2cccc(OC)c2)c(-c2ccc(OC)cc2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C34H27ClF2O3/c1-4-40-34-31(24-15-18-27(35)28(36)20-24)29(22-13-16-25(38-2)17-14-22)30(23-11-8-12-26(19-23)39-3)33(37)32(34)21-9-6-5-7-10-21/h5-20H,4H2,1-3H3
InChIKeyNWJXREHAFPXLIL-UHFFFAOYSA-N
MW557.04 g/mol
LogP9.70
Rot. Bonds8

About 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene

1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene (PubChem CID 141328755) has the molecular formula C34H27ClF2O3 and a molecular weight of 557.04 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene
PubChem CID141328755
Molecular FormulaC34H27ClF2O3
Molecular Weight557.04 g/mol
Exact Mass556.16
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene
SMILESCCOc1c(-c2ccccc2)c(F)c(-c2cccc(OC)c2)c(-c2ccc(OC)cc2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C34H27ClF2O3/c1-4-40-34-31(24-15-18-27(35)28(36)20-24)29(22-13-16-25(38-2)17-14-22)30(23-11-8-12-26(19-23)39-3)33(37)32(34)21-9-6-5-7-10-21/h5-20H,4H2,1-3H3
InChIKeyNWJXREHAFPXLIL-UHFFFAOYSA-N
XLogP9.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.04
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene (CID 141328755) is 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene is CCOc1c(-c2ccccc2)c(F)c(-c2cccc(OC)c2)c(-c2ccc(OC)cc2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene?
The InChIKey is NWJXREHAFPXLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF2O3/c1-4-40-34-31(24-15-18-27(35)28(36)20-24)29(22-13-16-25(38-2)17-14-22)30(23-11-8-12-26(19-23)39-3)33(37)32(34)21-9-6-5-7-10-21/h5-20H,4H2,1-3H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene?
1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene has a molecular weight of 557.04 g/mol, XLogP of 9.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-ethoxy-4-fluoro-5-(3-methoxyphenyl)-6-(4-methoxyphenyl)-3-phenylbenzene is sourced from PubChem (CID 141328755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).