(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C18H21Cl2NO4 — CID 42903349

IUPAC(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H21Cl2NO4/c1-10(2)16(18(24)25-15-6-4-3-5-14(15)22)21-17(23)12-8-7-11(19)9-13(12)20/h7-10,15-16H,3-6H2,1-2H3,(H,21,23)
InChIKeyXNIKTQVCFXMUDT-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.80
Rot. Bonds5

About (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 42903349) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID42903349
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H21Cl2NO4/c1-10(2)16(18(24)25-15-6-4-3-5-14(15)22)21-17(23)12-8-7-11(19)9-13(12)20/h7-10,15-16H,3-6H2,1-2H3,(H,21,23)
InChIKeyXNIKTQVCFXMUDT-UHFFFAOYSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 42903349) is (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is XNIKTQVCFXMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c1-10(2)16(18(24)25-15-6-4-3-5-14(15)22)21-17(23)12-8-7-11(19)9-13(12)20/h7-10,15-16H,3-6H2,1-2H3,(H,21,23).
What are the key properties of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 386.28 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 42903349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).