pentyl 6,8-dibromo-2-oxochromene-3-carboxylate

C15H14Br2O4 — CID 21236000

IUPACpentyl 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCCCCCOC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C15H14Br2O4/c1-2-3-4-5-20-14(18)11-7-9-6-10(16)8-12(17)13(9)21-15(11)19/h6-8H,2-5H2,1H3
InChIKeyGYXULUTZHTUVRP-UHFFFAOYSA-N
MW418.08 g/mol
LogP4.66
Rot. Bonds5

About pentyl 6,8-dibromo-2-oxochromene-3-carboxylate

pentyl 6,8-dibromo-2-oxochromene-3-carboxylate (PubChem CID 21236000) has the molecular formula C15H14Br2O4 and a molecular weight of 418.08 g/mol. Its IUPAC name is pentyl 6,8-dibromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namepentyl 6,8-dibromo-2-oxochromene-3-carboxylate
PubChem CID21236000
Molecular FormulaC15H14Br2O4
Molecular Weight418.08 g/mol
Exact Mass415.93
IUPAC Namepentyl 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCCCCCOC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C15H14Br2O4/c1-2-3-4-5-20-14(18)11-7-9-6-10(16)8-12(17)13(9)21-15(11)19/h6-8H,2-5H2,1H3
InChIKeyGYXULUTZHTUVRP-UHFFFAOYSA-N
XLogP4.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.08
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
decyl 4-bromo-2-methylbenzoate
CID 150872664
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
octadecyl 4-bromobenzoate
CID 543643
6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one
CID 41316970
dodecyl 2-aminobenzoate
CID 5095316
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
butyl 4-bromo-2-iodobenzoate
CID 177237835
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate
CID 75456295

Frequently Asked Questions

What is the IUPAC name of pentyl 6,8-dibromo-2-oxochromene-3-carboxylate?
The IUPAC name of pentyl 6,8-dibromo-2-oxochromene-3-carboxylate (CID 21236000) is pentyl 6,8-dibromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for pentyl 6,8-dibromo-2-oxochromene-3-carboxylate?
The canonical SMILES for pentyl 6,8-dibromo-2-oxochromene-3-carboxylate is CCCCCOC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of pentyl 6,8-dibromo-2-oxochromene-3-carboxylate?
The InChIKey is GYXULUTZHTUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O4/c1-2-3-4-5-20-14(18)11-7-9-6-10(16)8-12(17)13(9)21-15(11)19/h6-8H,2-5H2,1H3.
What are the key properties of pentyl 6,8-dibromo-2-oxochromene-3-carboxylate?
pentyl 6,8-dibromo-2-oxochromene-3-carboxylate has a molecular weight of 418.08 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6,8-dibromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 21236000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).