ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate

C23H24N2O5 — CID 102201147

IUPACethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate
SMILESCCOC(=O)C(CNc1ccc(OC)cc1)(Cc1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H24N2O5/c1-3-30-22(26)23(25(27)28,16-24-20-10-12-21(29-2)13-11-20)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-14,24H,3,15-16H2,1-2H3
InChIKeyGFNJEGMLJMWAFQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.08
Rot. Bonds9

About ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate

ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate (PubChem CID 102201147) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate
PubChem CID102201147
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate
SMILESCCOC(=O)C(CNc1ccc(OC)cc1)(Cc1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H24N2O5/c1-3-30-22(26)23(25(27)28,16-24-20-10-12-21(29-2)13-11-20)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-14,24H,3,15-16H2,1-2H3
InChIKeyGFNJEGMLJMWAFQ-UHFFFAOYSA-N
XLogP4.08
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284
1-methoxy-4-(2-methyl-2-nitrobutyl)benzene
CID 22640818
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
N-(4-methoxy-2-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 16849665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate?
The IUPAC name of ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate (CID 102201147) is ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate.
What is the SMILES notation for ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate?
The canonical SMILES for ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate is CCOC(=O)C(CNc1ccc(OC)cc1)(Cc1ccc2ccccc2c1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate?
The InChIKey is GFNJEGMLJMWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-30-22(26)23(25(27)28,16-24-20-10-12-21(29-2)13-11-20)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-14,24H,3,15-16H2,1-2H3.
What are the key properties of ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate?
ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate has a molecular weight of 408.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate is sourced from PubChem (CID 102201147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).