2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid

C28H30Cl3NO6 — CID 505727

IUPAC2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
SMILESCC(C)(CC1CCCCC1)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C28H30Cl3NO6/c1-28(2,15-17-6-4-3-5-7-17)38-27(37)24(33)14-25(34)32(16-18-8-11-21(29)23(31)12-18)19-9-10-20(26(35)36)22(30)13-19/h8-13,17H,3-7,14-16H2,1-2H3,(H,35,36)
InChIKeyDGHXPVQNIHWTHJ-UHFFFAOYSA-N
MW582.91 g/mol
LogP7.13
Rot. Bonds10

About 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid

2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (PubChem CID 505727) has the molecular formula C28H30Cl3NO6 and a molecular weight of 582.91 g/mol. Its IUPAC name is 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
PubChem CID505727
Molecular FormulaC28H30Cl3NO6
Molecular Weight582.91 g/mol
Exact Mass581.11
IUPAC Name2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
SMILESCC(C)(CC1CCCCC1)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C28H30Cl3NO6/c1-28(2,15-17-6-4-3-5-7-17)38-27(37)24(33)14-25(34)32(16-18-8-11-21(29)23(31)12-18)19-9-10-20(26(35)36)22(30)13-19/h8-13,17H,3-7,14-16H2,1-2H3,(H,35,36)
InChIKeyDGHXPVQNIHWTHJ-UHFFFAOYSA-N
XLogP7.13
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid with MolForge

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Related Compounds

2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
CID 505684
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
CID 504973
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
CID 505575
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
CID 504928
2-methylbutan-2-yl 4-[N-[(3,5-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
CID 505676
5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505309
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 505288
2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 55225499
4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
CID 504981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (CID 505727) is 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid is CC(C)(CC1CCCCC1)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid?
The InChIKey is DGHXPVQNIHWTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3NO6/c1-28(2,15-17-6-4-3-5-7-17)38-27(37)24(33)14-25(34)32(16-18-8-11-21(29)23(31)12-18)19-9-10-20(26(35)36)22(30)13-19/h8-13,17H,3-7,14-16H2,1-2H3,(H,35,36).
What are the key properties of 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid?
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid has a molecular weight of 582.91 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 505727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).