ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate

C21H24N2O7 — CID 55878599

IUPACethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C21H24N2O7/c1-4-29-19-10-9-15(12-18(19)23(26)27)21(25)22-17(13-20(24)30-5-2)14-7-6-8-16(11-14)28-3/h6-12,17H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyKYESEJZGHGGSHH-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.43
Rot. Bonds10

About ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55878599) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55878599
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C21H24N2O7/c1-4-29-19-10-9-15(12-18(19)23(26)27)21(25)22-17(13-20(24)30-5-2)14-7-6-8-16(11-14)28-3/h6-12,17H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyKYESEJZGHGGSHH-UHFFFAOYSA-N
XLogP3.43
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
CID 41048335
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate (CID 55878599) is ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is KYESEJZGHGGSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-29-19-10-9-15(12-18(19)23(26)27)21(25)22-17(13-20(24)30-5-2)14-7-6-8-16(11-14)28-3/h6-12,17H,4-5,13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 416.43 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55878599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).