(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate

C18H18N2O5 — CID 3961538

IUPAC(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-13-2-6-15(7-3-13)19-17(21)10-11-18(22)25-12-14-4-8-16(9-5-14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyXYIVLUHLPJXCJQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.37
Rot. Bonds7

About (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate

(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate (PubChem CID 3961538) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
PubChem CID3961538
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-13-2-6-15(7-3-13)19-17(21)10-11-18(22)25-12-14-4-8-16(9-5-14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyXYIVLUHLPJXCJQ-UHFFFAOYSA-N
XLogP3.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
CID 3622585
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
(4-nitrophenyl)methyl hexadecanoate
CID 14440564

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate (CID 3961538) is (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate?
The InChIKey is XYIVLUHLPJXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13-2-6-15(7-3-13)19-17(21)10-11-18(22)25-12-14-4-8-16(9-5-14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate?
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate has a molecular weight of 342.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 3961538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).