3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline

C35H31ClFNO2 — CID 141297997

IUPAC3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline
SMILESCCOc1cccc(-c2c(-c3cccc(F)c3)cc(-c3cccc(Cl)c3)c(-c3cccc(N(C)C)c3)c2OC)c1
InChIInChI=1S/C35H31ClFNO2/c1-5-40-30-17-9-13-26(21-30)34-32(24-11-7-15-28(37)19-24)22-31(23-10-6-14-27(36)18-23)33(35(34)39-4)25-12-8-16-29(20-25)38(2)3/h6-22H,5H2,1-4H3
InChIKeyXGZPNENBDKSEQE-UHFFFAOYSA-N
MW552.09 g/mol
LogP9.62
Rot. Bonds8

About 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline

3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline (PubChem CID 141297997) has the molecular formula C35H31ClFNO2 and a molecular weight of 552.09 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline
PubChem CID141297997
Molecular FormulaC35H31ClFNO2
Molecular Weight552.09 g/mol
Exact Mass551.20
IUPAC Name3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline
SMILESCCOc1cccc(-c2c(-c3cccc(F)c3)cc(-c3cccc(Cl)c3)c(-c3cccc(N(C)C)c3)c2OC)c1
InChIInChI=1S/C35H31ClFNO2/c1-5-40-30-17-9-13-26(21-30)34-32(24-11-7-15-28(37)19-24)22-31(23-10-6-14-27(36)18-23)33(35(34)39-4)25-12-8-16-29(20-25)38(2)3/h6-22H,5H2,1-4H3
InChIKeyXGZPNENBDKSEQE-UHFFFAOYSA-N
XLogP9.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline?
The IUPAC name of 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline (CID 141297997) is 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline is CCOc1cccc(-c2c(-c3cccc(F)c3)cc(-c3cccc(Cl)c3)c(-c3cccc(N(C)C)c3)c2OC)c1.
What is the InChIKey of 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline?
The InChIKey is XGZPNENBDKSEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFNO2/c1-5-40-30-17-9-13-26(21-30)34-32(24-11-7-15-28(37)19-24)22-31(23-10-6-14-27(36)18-23)33(35(34)39-4)25-12-8-16-29(20-25)38(2)3/h6-22H,5H2,1-4H3.
What are the key properties of 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline?
3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline has a molecular weight of 552.09 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)-3-(3-ethoxyphenyl)-4-(3-fluorophenyl)-2-methoxyphenyl]-N,N-dimethylaniline is sourced from PubChem (CID 141297997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).