[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate

C21H16N2O8 — CID 19186840

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C21H16N2O8/c1-2-9-22-20(25)17-10-13-3-6-16(11-18(13)31-21(17)26)30-19(24)12-29-15-7-4-14(5-8-15)23(27)28/h2-8,10-11H,1,9,12H2,(H,22,25)
InChIKeyXRFCFNIWJPYYSZ-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.60
Rot. Bonds8

About [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 19186840) has the molecular formula C21H16N2O8 and a molecular weight of 424.37 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
PubChem CID19186840
Molecular FormulaC21H16N2O8
Molecular Weight424.37 g/mol
Exact Mass424.09
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C21H16N2O8/c1-2-9-22-20(25)17-10-13-3-6-16(11-18(13)31-21(17)26)30-19(24)12-29-15-7-4-14(5-8-15)23(27)28/h2-8,10-11H,1,9,12H2,(H,22,25)
InChIKeyXRFCFNIWJPYYSZ-UHFFFAOYSA-N
XLogP2.60
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186848
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
CID 19186673
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate (CID 19186840) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate is C=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is XRFCFNIWJPYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O8/c1-2-9-22-20(25)17-10-13-3-6-16(11-18(13)31-21(17)26)30-19(24)12-29-15-7-4-14(5-8-15)23(27)28/h2-8,10-11H,1,9,12H2,(H,22,25).
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 424.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 19186840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).