2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C23H28ClNO4 — CID 10645655

IUPAC2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-15-25(21(26)18-8-10-19(24)11-9-18)16-14-17-6-12-20(13-7-17)29-23(2,3)22(27)28/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)
InChIKeyHQXPPKXKIFLKKZ-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.07
Rot. Bonds10

About 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10645655) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10645655
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-15-25(21(26)18-8-10-19(24)11-9-18)16-14-17-6-12-20(13-7-17)29-23(2,3)22(27)28/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)
InChIKeyHQXPPKXKIFLKKZ-UHFFFAOYSA-N
XLogP5.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 131878857
CID 131878857
2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
CID 46878787
N,N-dibutyl-4-methoxybenzamide
CID 2163395
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 71146179
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
N-(3-amino-3-sulfanylidenepropyl)-N-butyl-4-chlorobenzamide
CID 82103676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10645655) is 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HQXPPKXKIFLKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-4-5-15-25(21(26)18-8-10-19(24)11-9-18)16-14-17-6-12-20(13-7-17)29-23(2,3)22(27)28/h6-13H,4-5,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 417.93 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).