3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid

C22H26ClNO4 — CID 142055632

IUPAC3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C22H26ClNO4/c1-13(2)28-20(22(26)27)11-16-6-5-14(3)17(10-16)12-24-21(25)19-8-7-18(23)9-15(19)4/h5-10,13,20H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyDWYVOCMWIBKOFW-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.31
Rot. Bonds8

About 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142055632) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142055632
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C22H26ClNO4/c1-13(2)28-20(22(26)27)11-16-6-5-14(3)17(10-16)12-24-21(25)19-8-7-18(23)9-15(19)4/h5-10,13,20H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyDWYVOCMWIBKOFW-UHFFFAOYSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142176187
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 58912045
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid (CID 142055632) is 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is DWYVOCMWIBKOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-13(2)28-20(22(26)27)11-16-6-5-14(3)17(10-16)12-24-21(25)19-8-7-18(23)9-15(19)4/h5-10,13,20H,11-12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 403.91 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).