3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid

C23H27Cl2NO5 — CID 22493937

IUPAC3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)Oc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2NO5/c1-13(2)30-20-8-5-15(10-21(23(28)29)31-14(3)4)9-16(20)12-26-22(27)18-7-6-17(24)11-19(18)25/h5-9,11,13-14,21H,10,12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyJLVHNOJPZXAVAX-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.13
Rot. Bonds10

About 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22493937) has the molecular formula C23H27Cl2NO5 and a molecular weight of 468.38 g/mol. Its IUPAC name is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22493937
Molecular FormulaC23H27Cl2NO5
Molecular Weight468.38 g/mol
Exact Mass467.13
IUPAC Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)Oc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2NO5/c1-13(2)30-20-8-5-15(10-21(23(28)29)31-14(3)4)9-16(20)12-26-22(27)18-7-6-17(24)11-19(18)25/h5-9,11,13-14,21H,10,12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyJLVHNOJPZXAVAX-UHFFFAOYSA-N
XLogP5.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
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-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 58912045
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid (CID 22493937) is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid is CC(C)Oc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is JLVHNOJPZXAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO5/c1-13(2)30-20-8-5-15(10-21(23(28)29)31-14(3)4)9-16(20)12-26-22(27)18-7-6-17(24)11-19(18)25/h5-9,11,13-14,21H,10,12H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 468.38 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22493937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).