(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate

C17H10BrNO5 — CID 19185849

IUPAC(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
SMILESNC(=O)c1cc2ccc(OC(=O)c3ccc(Br)cc3)cc2oc1=O
InChIInChI=1S/C17H10BrNO5/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H2,19,20)
InChIKeyKOPIORPVSUWHCD-UHFFFAOYSA-N
MW388.17 g/mol
LogP2.87
Rot. Bonds3

About (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate

(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate (PubChem CID 19185849) has the molecular formula C17H10BrNO5 and a molecular weight of 388.17 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
PubChem CID19185849
Molecular FormulaC17H10BrNO5
Molecular Weight388.17 g/mol
Exact Mass386.97
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
SMILESNC(=O)c1cc2ccc(OC(=O)c3ccc(Br)cc3)cc2oc1=O
InChIInChI=1S/C17H10BrNO5/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H2,19,20)
InChIKeyKOPIORPVSUWHCD-UHFFFAOYSA-N
XLogP2.87
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 4-phenylbenzoate
CID 19185997
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 170530389
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
CID 170530388
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19186326
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate (CID 19185849) is (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate is NC(=O)c1cc2ccc(OC(=O)c3ccc(Br)cc3)cc2oc1=O.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate?
The InChIKey is KOPIORPVSUWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO5/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H2,19,20).
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate?
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate has a molecular weight of 388.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate is sourced from PubChem (CID 19185849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).