2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

C19H20N2O6 — CID 54781625

IUPAC2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-26-17-13-15(21(24)25)7-8-16(17)20-18(22)9-10-19(23)27-12-11-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22)
InChIKeyDRSIORIAQRMBKO-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.11
Rot. Bonds9

About 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (PubChem CID 54781625) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
PubChem CID54781625
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-26-17-13-15(21(24)25)7-8-16(17)20-18(22)9-10-19(23)27-12-11-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22)
InChIKeyDRSIORIAQRMBKO-UHFFFAOYSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.11
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

methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (CID 54781625) is 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The InChIKey is DRSIORIAQRMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-26-17-13-15(21(24)25)7-8-16(17)20-18(22)9-10-19(23)27-12-11-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22).
What are the key properties of 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate has a molecular weight of 372.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 54781625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).