(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate

C16H7BrCl2O4 — CID 19132910

IUPAC(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H7BrCl2O4/c17-9-1-4-13-8(5-9)6-11(15(20)22-13)16(21)23-14-7-10(18)2-3-12(14)19/h1-7H
InChIKeyWWKFZKKUZCNMNM-UHFFFAOYSA-N
MW414.04 g/mol
LogP5.08
Rot. Bonds2

About (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate

(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 19132910) has the molecular formula C16H7BrCl2O4 and a molecular weight of 414.04 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
PubChem CID19132910
Molecular FormulaC16H7BrCl2O4
Molecular Weight414.04 g/mol
Exact Mass411.89
IUPAC Name(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H7BrCl2O4/c17-9-1-4-13-8(5-9)6-11(15(20)22-13)16(21)23-14-7-10(18)2-3-12(14)19/h1-7H
InChIKeyWWKFZKKUZCNMNM-UHFFFAOYSA-N
XLogP5.08
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.04
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
CID 100795022
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
CID 1045850
(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
CID 2910071
6-chloro-3-[1-(hydroxyamino)ethenyl]chromen-2-one
CID 2324868
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate (CID 19132910) is (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate is O=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is WWKFZKKUZCNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl2O4/c17-9-1-4-13-8(5-9)6-11(15(20)22-13)16(21)23-14-7-10(18)2-3-12(14)19/h1-7H.
What are the key properties of (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate?
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 414.04 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19132910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).