4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol

C39H28ClF3O3 — CID 141314169

IUPAC4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol
SMILESCCOc1ccc(-c2c(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c(Cl)c(-c3cc(F)cc(F)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H28ClF3O3/c1-3-46-33-18-10-24(11-19-33)34-35(23-6-14-31(44)15-7-23)37(26-4-12-28(41)13-5-26)39(40)38(27-20-29(42)22-30(43)21-27)36(34)25-8-16-32(45-2)17-9-25/h4-22,44H,3H2,1-2H3
InChIKeyYXSWVCJSWYOPKV-UHFFFAOYSA-N
MW637.10 g/mol
LogP11.21
Rot. Bonds8

About 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol

4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol (PubChem CID 141314169) has the molecular formula C39H28ClF3O3 and a molecular weight of 637.10 g/mol. Its IUPAC name is 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol.

Molecular Properties

Compound Name4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol
PubChem CID141314169
Molecular FormulaC39H28ClF3O3
Molecular Weight637.10 g/mol
Exact Mass636.17
IUPAC Name4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol
SMILESCCOc1ccc(-c2c(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c(Cl)c(-c3cc(F)cc(F)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H28ClF3O3/c1-3-46-33-18-10-24(11-19-33)34-35(23-6-14-31(44)15-7-23)37(26-4-12-28(41)13-5-26)39(40)38(27-20-29(42)22-30(43)21-27)36(34)25-8-16-32(45-2)17-9-25/h4-22,44H,3H2,1-2H3
InChIKeyYXSWVCJSWYOPKV-UHFFFAOYSA-N
XLogP11.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.10
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol?
The IUPAC name of 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol (CID 141314169) is 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol.
What is the SMILES notation for 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol?
The canonical SMILES for 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol is CCOc1ccc(-c2c(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c(Cl)c(-c3cc(F)cc(F)c3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol?
The InChIKey is YXSWVCJSWYOPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28ClF3O3/c1-3-46-33-18-10-24(11-19-33)34-35(23-6-14-31(44)15-7-23)37(26-4-12-28(41)13-5-26)39(40)38(27-20-29(42)22-30(43)21-27)36(34)25-8-16-32(45-2)17-9-25/h4-22,44H,3H2,1-2H3.
What are the key properties of 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol?
4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol has a molecular weight of 637.10 g/mol, XLogP of 11.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(3,5-difluorophenyl)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-(4-methoxyphenyl)phenyl]phenol is sourced from PubChem (CID 141314169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).