[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C24H19ClN2O7 — CID 2616869

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19ClN2O7/c1-33-17-9-6-15(7-10-17)13-26-22(28)14-34-24(30)19-5-3-2-4-18(19)23(29)16-8-11-20(25)21(12-16)27(31)32/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyKGTBVCVYBZLHPC-UHFFFAOYSA-N
MW482.88 g/mol
LogP3.96
Rot. Bonds9

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2616869) has the molecular formula C24H19ClN2O7 and a molecular weight of 482.88 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2616869
Molecular FormulaC24H19ClN2O7
Molecular Weight482.88 g/mol
Exact Mass482.09
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19ClN2O7/c1-33-17-9-6-15(7-10-17)13-26-22(28)14-34-24(30)19-5-3-2-4-18(19)23(29)16-8-11-20(25)21(12-16)27(31)32/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyKGTBVCVYBZLHPC-UHFFFAOYSA-N
XLogP3.96
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
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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Related Compounds

N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 26919223
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2616869) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is COc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is KGTBVCVYBZLHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O7/c1-33-17-9-6-15(7-10-17)13-26-22(28)14-34-24(30)19-5-3-2-4-18(19)23(29)16-8-11-20(25)21(12-16)27(31)32/h2-12H,13-14H2,1H3,(H,26,28).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 482.88 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).