3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid

C28H36ClNO6 — CID 22493898

IUPAC3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccc2OC2CCCC2)c(Cl)c1
InChIInChI=1S/C28H36ClNO6/c1-4-13-34-22-10-11-23(24(29)16-22)27(31)30-17-20-14-19(15-26(28(32)33)35-18(2)3)9-12-25(20)36-21-7-5-6-8-21/h9-12,14,16,18,21,26H,4-8,13,15,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyNQAKMGXDANIUPG-UHFFFAOYSA-N
MW518.05 g/mol
LogP5.80
Rot. Bonds13

About 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22493898) has the molecular formula C28H36ClNO6 and a molecular weight of 518.05 g/mol. Its IUPAC name is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22493898
Molecular FormulaC28H36ClNO6
Molecular Weight518.05 g/mol
Exact Mass517.22
IUPAC Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccc2OC2CCCC2)c(Cl)c1
InChIInChI=1S/C28H36ClNO6/c1-4-13-34-22-10-11-23(24(29)16-22)27(31)30-17-20-14-19(15-26(28(32)33)35-18(2)3)9-12-25(20)36-21-7-5-6-8-21/h9-12,14,16,18,21,26H,4-8,13,15,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyNQAKMGXDANIUPG-UHFFFAOYSA-N
XLogP5.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309
3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 142176245
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
2-cyclopentyloxy-4-propoxybenzoic acid
CID 43472393
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
CID 142055742
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid (CID 22493898) is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid is CCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccc2OC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is NQAKMGXDANIUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO6/c1-4-13-34-22-10-11-23(24(29)16-22)27(31)30-17-20-14-19(15-26(28(32)33)35-18(2)3)9-12-25(20)36-21-7-5-6-8-21/h9-12,14,16,18,21,26H,4-8,13,15,17H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 518.05 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).