propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate

C20H26ClNO4 — CID 54044053

IUPACpropan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(/N=C/C(C(=O)C(C)C)C(=O)C(C)C)c1Cl
InChIInChI=1S/C20H26ClNO4/c1-11(2)18(23)15(19(24)12(3)4)10-22-16-9-7-8-14(17(16)21)20(25)26-13(5)6/h7-13,15H,1-6H3/b22-10+
InChIKeyLOHRGFLWRSBQAD-LSHDLFTRSA-N
MW379.88 g/mol
LogP4.67
Rot. Bonds8

About propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate

propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate (PubChem CID 54044053) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate
PubChem CID54044053
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Namepropan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(/N=C/C(C(=O)C(C)C)C(=O)C(C)C)c1Cl
InChIInChI=1S/C20H26ClNO4/c1-11(2)18(23)15(19(24)12(3)4)10-22-16-9-7-8-14(17(16)21)20(25)26-13(5)6/h7-13,15H,1-6H3/b22-10+
InChIKeyLOHRGFLWRSBQAD-LSHDLFTRSA-N
XLogP4.67
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate (CID 54044053) is propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate is CC(C)OC(=O)c1cccc(/N=C/C(C(=O)C(C)C)C(=O)C(C)C)c1Cl.
What is the InChIKey of propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate?
The InChIKey is LOHRGFLWRSBQAD-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-11(2)18(23)15(19(24)12(3)4)10-22-16-9-7-8-14(17(16)21)20(25)26-13(5)6/h7-13,15H,1-6H3/b22-10+.
What are the key properties of propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate?
propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate has a molecular weight of 379.88 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-3-[[4-methyl-2-(2-methylpropanoyl)-3-oxopentylidene]amino]benzoate is sourced from PubChem (CID 54044053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).