4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C19H15BrO3 — CID 16518094

IUPAC4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2ccccc2Br)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H15BrO3/c20-16-6-1-2-7-17(16)22-11-14-10-19(21)23-18-9-13-5-3-4-12(13)8-15(14)18/h1-2,6-10H,3-5,11H2
InChIKeyRAZIDKZWFCVSHQ-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.62
Rot. Bonds3

About 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 16518094) has the molecular formula C19H15BrO3 and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID16518094
Molecular FormulaC19H15BrO3
Molecular Weight371.23 g/mol
Exact Mass370.02
IUPAC Name4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(COc2ccccc2Br)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H15BrO3/c20-16-6-1-2-7-17(16)22-11-14-10-19(21)23-18-9-13-5-3-4-12(13)8-15(14)18/h1-2,6-10H,3-5,11H2
InChIKeyRAZIDKZWFCVSHQ-UHFFFAOYSA-N
XLogP4.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.62
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

7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7185179
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methoxy]-N-phenylbenzamide
CID 16521546
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55867836
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7768759
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
CID 55994947

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 16518094) is 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(COc2ccccc2Br)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is RAZIDKZWFCVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO3/c20-16-6-1-2-7-17(16)22-11-14-10-19(21)23-18-9-13-5-3-4-12(13)8-15(14)18/h1-2,6-10H,3-5,11H2.
What are the key properties of 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 371.23 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 16518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).