3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C28H29ClFNO4 — CID 23017331

IUPAC3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H29ClFNO4/c1-18(2)14-26(21-10-12-25(30)24(29)16-21)31-28(34)23-15-19(8-9-20(23)11-13-27(32)33)17-35-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFWASKMZBRDMIFV-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.59
Rot. Bonds11

About 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017331) has the molecular formula C28H29ClFNO4 and a molecular weight of 497.99 g/mol. Its IUPAC name is 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017331
Molecular FormulaC28H29ClFNO4
Molecular Weight497.99 g/mol
Exact Mass497.18
IUPAC Name3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H29ClFNO4/c1-18(2)14-26(21-10-12-25(30)24(29)16-21)31-28(34)23-15-19(8-9-20(23)11-13-27(32)33)17-35-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFWASKMZBRDMIFV-UHFFFAOYSA-N
XLogP6.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CJ-042794
CID 11524454
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-[4-[(2-Cyanophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016733
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-[4-[(4-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016744
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017331) is 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is FWASKMZBRDMIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO4/c1-18(2)14-26(21-10-12-25(30)24(29)16-21)31-28(34)23-15-19(8-9-20(23)11-13-27(32)33)17-35-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 497.99 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).