[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate

C23H14BrNO7 — CID 19186673

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)c3cc4cc(Br)ccc4oc3=O)cc2oc1=O
InChIInChI=1S/C23H14BrNO7/c1-2-7-25-20(26)16-9-12-3-5-15(11-19(12)32-21(16)27)30-22(28)17-10-13-8-14(24)4-6-18(13)31-23(17)29/h2-6,8-11H,1,7H2,(H,25,26)
InChIKeyXELHGAJIGVSZIJ-UHFFFAOYSA-N
MW496.27 g/mol
LogP3.80
Rot. Bonds5

About [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 19186673) has the molecular formula C23H14BrNO7 and a molecular weight of 496.27 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
PubChem CID19186673
Molecular FormulaC23H14BrNO7
Molecular Weight496.27 g/mol
Exact Mass495.00
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)c3cc4cc(Br)ccc4oc3=O)cc2oc1=O
InChIInChI=1S/C23H14BrNO7/c1-2-7-25-20(26)16-9-12-3-5-15(11-19(12)32-21(16)27)30-22(28)17-10-13-8-14(24)4-6-18(13)31-23(17)29/h2-6,8-11H,1,7H2,(H,25,26)
InChIKeyXELHGAJIGVSZIJ-UHFFFAOYSA-N
XLogP3.80
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate (CID 19186673) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate is C=CCNC(=O)c1cc2ccc(OC(=O)c3cc4cc(Br)ccc4oc3=O)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is XELHGAJIGVSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrNO7/c1-2-7-25-20(26)16-9-12-3-5-15(11-19(12)32-21(16)27)30-22(28)17-10-13-8-14(24)4-6-18(13)31-23(17)29/h2-6,8-11H,1,7H2,(H,25,26).
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 496.27 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19186673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).