(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate

C18H13NO6 — CID 19186694

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H13NO6/c19-17(21)14-8-11-6-7-13(9-15(11)25-18(14)22)24-16(20)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H2,19,21)
InChIKeyZFFUKXMWJIOMOV-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.88
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate

(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate (PubChem CID 19186694) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
PubChem CID19186694
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H13NO6/c19-17(21)14-8-11-6-7-13(9-15(11)25-18(14)22)24-16(20)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H2,19,21)
InChIKeyZFFUKXMWJIOMOV-UHFFFAOYSA-N
XLogP1.88
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
CID 19187017
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate (CID 19186694) is (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate is NC(=O)c1cc2ccc(OC(=O)COc3ccccc3)cc2oc1=O.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate?
The InChIKey is ZFFUKXMWJIOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c19-17(21)14-8-11-6-7-13(9-15(11)25-18(14)22)24-16(20)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H2,19,21).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate?
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate has a molecular weight of 339.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate is sourced from PubChem (CID 19186694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).