2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid

C28H26Cl2F3NO4 — CID 10231566

IUPAC2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCN(CCCc1ccc(OC(C(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F3NO4/c1-34(17-24(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20)16-2-3-18-4-14-23(15-5-18)38-25(27(36)37)26(35)28(31,32)33/h4-15,24-25H,2-3,16-17H2,1H3,(H,36,37)
InChIKeyAYGJGLLVMNFATR-UHFFFAOYSA-N
MW568.42 g/mol
LogP6.65
Rot. Bonds12

About 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid

2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 10231566) has the molecular formula C28H26Cl2F3NO4 and a molecular weight of 568.42 g/mol. Its IUPAC name is 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID10231566
Molecular FormulaC28H26Cl2F3NO4
Molecular Weight568.42 g/mol
Exact Mass567.12
IUPAC Name2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCN(CCCc1ccc(OC(C(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F3NO4/c1-34(17-24(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20)16-2-3-18-4-14-23(15-5-18)38-25(27(36)37)26(35)28(31,32)33/h4-15,24-25H,2-3,16-17H2,1H3,(H,36,37)
InChIKeyAYGJGLLVMNFATR-UHFFFAOYSA-N
XLogP6.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.42
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(4-(2-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid
CID 25104183
3-(4-(2-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid
CID 25211874
3-(4-(2-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)-2-methyl-2-phenoxypropanoic acid
CID 44579480
3-(4-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)propoxy)phenyl)-2-ethoxypropanoic acid
CID 44579436
Propanoic acid, 2-(4-((4-chlorophenyl)methyl)phenoxy)-, 2-(methyl(phenylmethyl)amino)ethyl ester, (+-)-
CID 3054634
Propionic acid, 2-(4-(4-chlorobenzyl)phenoxy)-, 1-methyl-4-piperidyl ester, (+-)-
CID 3054635
1-Methylpiperidin-4-yl {4-[(4-chlorophenyl)methyl]phenoxy}acetate--hydrogen chloride (1/1)
CID 138400063
3-[1-[4-[2-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-4,4,4-trifluoro-3-oxobutyl]sulfanylpropanoic acid
CID 9830648
4-[4-[2-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one
CID 10121030
5-[4-[3-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-7,7,7-trifluoro-6-oxoheptanoic acid
CID 10145585
4-[4-[4-[3-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2,2-difluoro-3-oxobutyl]benzoic acid
CID 10146093
7-[4-[3-[2,2-Bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-9,9,9-trifluoro-8-oxononanoic acid
CID 10168289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid (CID 10231566) is 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid is CN(CCCc1ccc(OC(C(=O)O)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is AYGJGLLVMNFATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3NO4/c1-34(17-24(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20)16-2-3-18-4-14-23(15-5-18)38-25(27(36)37)26(35)28(31,32)33/h4-15,24-25H,2-3,16-17H2,1H3,(H,36,37).
What are the key properties of 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 568.42 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 10231566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).