2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid

C25H21Cl3FNO4 — CID 70810951

IUPAC2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(F)c1)C(=O)O
InChIInChI=1S/C25H21Cl3FNO4/c1-13(2)22(25(32)33)30-24(31)15-5-10-21(20(29)11-15)34-23(14-3-6-16(26)7-4-14)18-9-8-17(27)12-19(18)28/h3-13,22-23H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYXABLMXUBSOGEZ-UHFFFAOYSA-N
MW524.80 g/mol
LogP6.79
Rot. Bonds8

About 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid

2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid (PubChem CID 70810951) has the molecular formula C25H21Cl3FNO4 and a molecular weight of 524.80 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid
PubChem CID70810951
Molecular FormulaC25H21Cl3FNO4
Molecular Weight524.80 g/mol
Exact Mass523.05
IUPAC Name2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(F)c1)C(=O)O
InChIInChI=1S/C25H21Cl3FNO4/c1-13(2)22(25(32)33)30-24(31)15-5-10-21(20(29)11-15)34-23(14-3-6-16(26)7-4-14)18-9-8-17(27)12-19(18)28/h3-13,22-23H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYXABLMXUBSOGEZ-UHFFFAOYSA-N
XLogP6.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 66558004
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
N-tert-butyl-4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzamide
CID 66558271
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluoroaniline
CID 88990967
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 70810954
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid (CID 70810951) is 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is YXABLMXUBSOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3FNO4/c1-13(2)22(25(32)33)30-24(31)15-5-10-21(20(29)11-15)34-23(14-3-6-16(26)7-4-14)18-9-8-17(27)12-19(18)28/h3-13,22-23H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid?
2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 524.80 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70810951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).