(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate

C18H18N2O6 — CID 1310146

IUPAC(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-25-16-8-4-14(5-9-16)19-17(21)10-11-18(22)26-12-13-2-6-15(7-3-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWOIAPMLFYLMEHC-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.07
Rot. Bonds8

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

(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 1310146) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID1310146
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-25-16-8-4-14(5-9-16)19-17(21)10-11-18(22)26-12-13-2-6-15(7-3-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWOIAPMLFYLMEHC-UHFFFAOYSA-N
XLogP3.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylanilino)-4-oxobutanoate
CID 3961538
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate (CID 1310146) is (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is WOIAPMLFYLMEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-16-8-4-14(5-9-16)19-17(21)10-11-18(22)26-12-13-2-6-15(7-3-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 358.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 1310146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).