ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate

C21H18N2O7 — CID 5038358

IUPACethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O7/c1-2-29-19(24)12-17(13-7-5-8-15(10-13)23(27)28)22-20(25)16-11-14-6-3-4-9-18(14)30-21(16)26/h3-11,17H,2,12H2,1H3,(H,22,25)
InChIKeyWVKJIRWVJKELSW-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate

ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate (PubChem CID 5038358) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
PubChem CID5038358
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Nameethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O7/c1-2-29-19(24)12-17(13-7-5-8-15(10-13)23(27)28)22-20(25)16-11-14-6-3-4-9-18(14)30-21(16)26/h3-11,17H,2,12H2,1H3,(H,22,25)
InChIKeyWVKJIRWVJKELSW-UHFFFAOYSA-N
XLogP3.13
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate (CID 5038358) is ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate is CCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The InChIKey is WVKJIRWVJKELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-2-29-19(24)12-17(13-7-5-8-15(10-13)23(27)28)22-20(25)16-11-14-6-3-4-9-18(14)30-21(16)26/h3-11,17H,2,12H2,1H3,(H,22,25).
What are the key properties of ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate has a molecular weight of 410.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-nitrophenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 5038358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).