9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one

C22H25BrO3 — CID 10047564

IUPAC9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(Br)cc12
InChIInChI=1S/C22H25BrO3/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,24H,4-7,10H2,1-3H3
InChIKeyDMZVIFKRSNHIOH-UHFFFAOYSA-N
MW417.34 g/mol
LogP6.66
Rot. Bonds6

About 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one

9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one (PubChem CID 10047564) has the molecular formula C22H25BrO3 and a molecular weight of 417.34 g/mol. Its IUPAC name is 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
PubChem CID10047564
Molecular FormulaC22H25BrO3
Molecular Weight417.34 g/mol
Exact Mass416.10
IUPAC Name9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(Br)cc12
InChIInChI=1S/C22H25BrO3/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,24H,4-7,10H2,1-3H3
InChIKeyDMZVIFKRSNHIOH-UHFFFAOYSA-N
XLogP6.66
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one?
The IUPAC name of 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one (CID 10047564) is 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one.
What is the SMILES notation for 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one?
The canonical SMILES for 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one is CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(Br)cc12.
What is the InChIKey of 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one?
The InChIKey is DMZVIFKRSNHIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO3/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,24H,4-7,10H2,1-3H3.
What are the key properties of 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one?
9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one has a molecular weight of 417.34 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one is sourced from PubChem (CID 10047564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).