3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

C18H11BrO3 — CID 1325577

IUPAC3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
SMILESCc1cc(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C18H11BrO3/c1-10-6-18(20)22-17-8-16-14(7-13(10)17)15(9-21-16)11-2-4-12(19)5-3-11/h2-9H,1H3
InChIKeyYRQXEDCRZKZOHR-UHFFFAOYSA-N
MW355.19 g/mol
LogP5.28
Rot. Bonds1

About 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one (PubChem CID 1325577) has the molecular formula C18H11BrO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
PubChem CID1325577
Molecular FormulaC18H11BrO3
Molecular Weight355.19 g/mol
Exact Mass353.99
IUPAC Name3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
SMILESCc1cc(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C18H11BrO3/c1-10-6-18(20)22-17-8-16-14(7-13(10)17)15(9-21-16)11-2-4-12(19)5-3-11/h2-9H,1H3
InChIKeyYRQXEDCRZKZOHR-UHFFFAOYSA-N
XLogP5.28
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trimethylpsoralen
CID 5585
Bergapten
CID 2355
Psoralen
CID 6199
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isobergapten
CID 68082
Bergamottin
CID 5471349
Karanjin
CID 100633
4-((3,3-Dimethyloxiran-2-Yl)Methoxy)Furo(3,2-G)Chromen-7-One
CID 160544
Pongamol
CID 689051
Oroselone
CID 74477
Anhydrovariabilin
CID 624785

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one (CID 1325577) is 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one is Cc1cc(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12.
What is the InChIKey of 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?
The InChIKey is YRQXEDCRZKZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO3/c1-10-6-18(20)22-17-8-16-14(7-13(10)17)15(9-21-16)11-2-4-12(19)5-3-11/h2-9H,1H3.
What are the key properties of 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?
3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one has a molecular weight of 355.19 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 1325577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).