(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate

C18H12BrNO6 — CID 19187093

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C18H12BrNO6/c19-11-2-1-3-12(7-11)24-9-16(21)25-13-5-4-10-6-14(17(20)22)18(23)26-15(10)8-13/h1-8H,9H2,(H2,20,22)
InChIKeySXEIXAHROICGDO-UHFFFAOYSA-N
MW418.20 g/mol
LogP2.64
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate

(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate (PubChem CID 19187093) has the molecular formula C18H12BrNO6 and a molecular weight of 418.20 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
PubChem CID19187093
Molecular FormulaC18H12BrNO6
Molecular Weight418.20 g/mol
Exact Mass416.98
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
SMILESNC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O
InChIInChI=1S/C18H12BrNO6/c19-11-2-1-3-12(7-11)24-9-16(21)25-13-5-4-10-6-14(17(20)22)18(23)26-15(10)8-13/h1-8H,9H2,(H2,20,22)
InChIKeySXEIXAHROICGDO-UHFFFAOYSA-N
XLogP2.64
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate (CID 19187093) is (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate is NC(=O)c1cc2ccc(OC(=O)COc3cccc(Br)c3)cc2oc1=O.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate?
The InChIKey is SXEIXAHROICGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO6/c19-11-2-1-3-12(7-11)24-9-16(21)25-13-5-4-10-6-14(17(20)22)18(23)26-15(10)8-13/h1-8H,9H2,(H2,20,22).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate?
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate has a molecular weight of 418.20 g/mol, XLogP of 2.64, 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-(3-bromophenoxy)acetate is sourced from PubChem (CID 19187093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).