[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C18H18N2O7 — CID 7840636

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(C)c2O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-10-5-4-6-12(17(10)22)18(23)27-9-16(21)19-13-8-15(26-3)14(20(24)25)7-11(13)2/h4-8,22H,9H2,1-3H3,(H,19,21)
InChIKeyFSGKMUYALKBGDS-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.72
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7840636) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7840636
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(C)c2O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-10-5-4-6-12(17(10)22)18(23)27-9-16(21)19-13-8-15(26-3)14(20(24)25)7-11(13)2/h4-8,22H,9H2,1-3H3,(H,19,21)
InChIKeyFSGKMUYALKBGDS-UHFFFAOYSA-N
XLogP2.72
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.72
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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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 18776515
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 7840636) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is COc1cc(NC(=O)COC(=O)c2cccc(C)c2O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is FSGKMUYALKBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-10-5-4-6-12(17(10)22)18(23)27-9-16(21)19-13-8-15(26-3)14(20(24)25)7-11(13)2/h4-8,22H,9H2,1-3H3,(H,19,21).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7840636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).