[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C19H18ClN3O7 — CID 2493982

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H18ClN3O7/c1-11-7-12(3-5-15(11)23(27)28)19(26)21-9-18(25)30-10-17(24)22-14-8-13(20)4-6-16(14)29-2/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyVBGZIFPIMKZNKF-UHFFFAOYSA-N
MW435.82 g/mol
LogP2.48
Rot. Bonds8

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2493982) has the molecular formula C19H18ClN3O7 and a molecular weight of 435.82 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2493982
Molecular FormulaC19H18ClN3O7
Molecular Weight435.82 g/mol
Exact Mass435.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H18ClN3O7/c1-11-7-12(3-5-15(11)23(27)28)19(26)21-9-18(25)30-10-17(24)22-14-8-13(20)4-6-16(14)29-2/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyVBGZIFPIMKZNKF-UHFFFAOYSA-N
XLogP2.48
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2493982) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is VBGZIFPIMKZNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7/c1-11-7-12(3-5-15(11)23(27)28)19(26)21-9-18(25)30-10-17(24)22-14-8-13(20)4-6-16(14)29-2/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 435.82 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2493982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).