3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one

C17H13BrO3 — CID 25139469

IUPAC3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
SMILESC=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIInChI=1S/C17H13BrO3/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h3-8H,1,9H2,2H3
InChIKeyGGTNLZBSSNHXRY-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.54
Rot. Bonds3

About 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one

3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one (PubChem CID 25139469) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
PubChem CID25139469
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
SMILESC=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIInChI=1S/C17H13BrO3/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h3-8H,1,9H2,2H3
InChIKeyGGTNLZBSSNHXRY-UHFFFAOYSA-N
XLogP4.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ipriflavone
CID 3747
Sodium Fluorescein
CID 10608
Urolithin A
CID 5488186
Alternariol
CID 5359485
Alternariol monomethyl ether
CID 5360741
Urolithin B
CID 5380406
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid
CID 119461
7-Methoxy-2-methylisoflavone
CID 354368
7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
CID 268208
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 3383
Fluorescein, diacetate
CID 65047
Fluorescin
CID 68205

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one?
The IUPAC name of 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one (CID 25139469) is 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one?
The canonical SMILES for 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one is C=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C.
What is the InChIKey of 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one?
The InChIKey is GGTNLZBSSNHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h3-8H,1,9H2,2H3.
What are the key properties of 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one?
3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one has a molecular weight of 345.19 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enoxy)-4-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 25139469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).