4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid

C35H33Cl2F2NO4 — CID 10146093

IUPAC4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)Cc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C35H33Cl2F2NO4/c1-40(22-32(26-10-14-29(36)15-11-26)27-12-16-30(37)17-13-27)20-2-3-24-6-18-31(19-7-24)44-23-33(41)35(38,39)21-25-4-8-28(9-5-25)34(42)43/h4-19,32H,2-3,20-23H2,1H3,(H,42,43)
InChIKeySEYKBBPOSWTCPI-UHFFFAOYSA-N
MW640.55 g/mol
LogP8.21
Rot. Bonds15

About 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid

4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid (PubChem CID 10146093) has the molecular formula C35H33Cl2F2NO4 and a molecular weight of 640.55 g/mol. Its IUPAC name is 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid
PubChem CID10146093
Molecular FormulaC35H33Cl2F2NO4
Molecular Weight640.55 g/mol
Exact Mass639.18
IUPAC Name4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)Cc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C35H33Cl2F2NO4/c1-40(22-32(26-10-14-29(36)15-11-26)27-12-16-30(37)17-13-27)20-2-3-24-6-18-31(19-7-24)44-23-33(41)35(38,39)21-25-4-8-28(9-5-25)34(42)43/h4-19,32H,2-3,20-23H2,1H3,(H,42,43)
InChIKeySEYKBBPOSWTCPI-UHFFFAOYSA-N
XLogP8.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid?
The IUPAC name of 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid (CID 10146093) is 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid is CN(CCCc1ccc(OCC(=O)C(F)(F)Cc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid?
The InChIKey is SEYKBBPOSWTCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2F2NO4/c1-40(22-32(26-10-14-29(36)15-11-26)27-12-16-30(37)17-13-27)20-2-3-24-6-18-31(19-7-24)44-23-33(41)35(38,39)21-25-4-8-28(9-5-25)34(42)43/h4-19,32H,2-3,20-23H2,1H3,(H,42,43).
What are the key properties of 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid?
4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid has a molecular weight of 640.55 g/mol, XLogP of 8.21, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid is sourced from PubChem (CID 10146093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).