(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate

C18H12N2O8 — CID 19186849

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C18H12N2O8/c19-17(22)14-7-10-1-4-13(8-15(10)28-18(14)23)27-16(21)9-26-12-5-2-11(3-6-12)20(24)25/h1-8H,9H2,(H2,19,22)
InChIKeyRQBCTKGIGVTQNI-UHFFFAOYSA-N
MW384.30 g/mol
LogP1.78
Rot. Bonds6

About (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate

(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate (PubChem CID 19186849) has the molecular formula C18H12N2O8 and a molecular weight of 384.30 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
PubChem CID19186849
Molecular FormulaC18H12N2O8
Molecular Weight384.30 g/mol
Exact Mass384.06
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C18H12N2O8/c19-17(22)14-7-10-1-4-13(8-15(10)28-18(14)23)27-16(21)9-26-12-5-2-11(3-6-12)20(24)25/h1-8H,9H2,(H2,19,22)
InChIKeyRQBCTKGIGVTQNI-UHFFFAOYSA-N
XLogP1.78
TPSA151.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-carbamoyl-2-oxochromen-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

(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186848
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
CID 19187017
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate (CID 19186849) is (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate is NC(=O)c1cc2ccc(OC(=O)COc3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate?
The InChIKey is RQBCTKGIGVTQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O8/c19-17(22)14-7-10-1-4-13(8-15(10)28-18(14)23)27-16(21)9-26-12-5-2-11(3-6-12)20(24)25/h1-8H,9H2,(H2,19,22).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate?
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate has a molecular weight of 384.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 19186849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).