5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one

C18H15BrO3 — CID 2196697

IUPAC5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCc2ccccc2Br)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H15BrO3/c1-11-7-15(21-10-13-5-3-4-6-14(13)19)18-12(2)9-17(20)22-16(18)8-11/h3-9H,10H2,1-2H3
InChIKeyJNICJWUFKLPHSL-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.75
Rot. Bonds3

About 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one

5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one (PubChem CID 2196697) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one
PubChem CID2196697
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCc2ccccc2Br)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H15BrO3/c1-11-7-15(21-10-13-5-3-4-6-14(13)19)18-12(2)9-17(20)22-16(18)8-11/h3-9H,10H2,1-2H3
InChIKeyJNICJWUFKLPHSL-UHFFFAOYSA-N
XLogP4.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.75
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

9-[(2-chlorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3724220
2-[(2-bromophenyl)methoxy]-4-methylaniline
CID 24691550
5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one
CID 23823945
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(2-phenylpropyl)acetamide
CID 4909677
3-[(2-bromophenyl)methoxy]chromen-2-one
CID 11484334
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
N-(1,3-benzothiazol-2-yl)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxyacetamide
CID 4870875
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
N-(4-acetylphenyl)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxyacetamide
CID 4901462
3-[(2-bromophenyl)methoxy]-4-methylaniline
CID 43520223
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one?
The IUPAC name of 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one (CID 2196697) is 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one?
The canonical SMILES for 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one is Cc1cc(OCc2ccccc2Br)c2c(C)cc(=O)oc2c1.
What is the InChIKey of 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one?
The InChIKey is JNICJWUFKLPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO3/c1-11-7-15(21-10-13-5-3-4-6-14(13)19)18-12(2)9-17(20)22-16(18)8-11/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one?
5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one has a molecular weight of 359.22 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 2196697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).