2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid

C35H33ClF3NO5 — CID 69253653

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H33ClF3NO5/c1-34(26-14-5-3-6-15-26,27-16-7-4-8-17-27)40(23-25-13-10-19-29(31(25)36)35(37,38)39)20-11-21-45-28-18-9-12-24(22-28)30(32(41)42)33(43)44-2/h3-10,12-19,22,30H,11,20-21,23H2,1-2H3,(H,41,42)
InChIKeyDAUABLRQSDOVKL-UHFFFAOYSA-N
MW640.10 g/mol
LogP7.93
Rot. Bonds13

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 69253653) has the molecular formula C35H33ClF3NO5 and a molecular weight of 640.10 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid
PubChem CID69253653
Molecular FormulaC35H33ClF3NO5
Molecular Weight640.10 g/mol
Exact Mass639.20
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H33ClF3NO5/c1-34(26-14-5-3-6-15-26,27-16-7-4-8-17-27)40(23-25-13-10-19-29(31(25)36)35(37,38)39)20-11-21-45-28-18-9-12-24(22-28)30(32(41)42)33(43)44-2/h3-10,12-19,22,30H,11,20-21,23H2,1-2H3,(H,41,42)
InChIKeyDAUABLRQSDOVKL-UHFFFAOYSA-N
XLogP7.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid (CID 69253653) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is DAUABLRQSDOVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3NO5/c1-34(26-14-5-3-6-15-26,27-16-7-4-8-17-27)40(23-25-13-10-19-29(31(25)36)35(37,38)39)20-11-21-45-28-18-9-12-24(22-28)30(32(41)42)33(43)44-2/h3-10,12-19,22,30H,11,20-21,23H2,1-2H3,(H,41,42).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 640.10 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 69253653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).