3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H17BrO3 — CID 2891561

IUPAC3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc(Br)cc3)ccc2c2c1CCCC2
InChIInChI=1S/C20H17BrO3/c21-14-7-5-13(6-8-14)12-23-15-9-10-17-16-3-1-2-4-18(16)20(22)24-19(17)11-15/h5-11H,1-4,12H2
InChIKeyJYUFNIJVSBVDIF-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.01
Rot. Bonds3

About 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 2891561) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID2891561
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Name3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc(Br)cc3)ccc2c2c1CCCC2
InChIInChI=1S/C20H17BrO3/c21-14-7-5-13(6-8-14)12-23-15-9-10-17-16-3-1-2-4-18(16)20(22)24-19(17)11-15/h5-11H,1-4,12H2
InChIKeyJYUFNIJVSBVDIF-UHFFFAOYSA-N
XLogP5.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.01
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

4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7078069
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 2891561) is 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(OCc3ccc(Br)cc3)ccc2c2c1CCCC2.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is JYUFNIJVSBVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c21-14-7-5-13(6-8-14)12-23-15-9-10-17-16-3-1-2-4-18(16)20(22)24-19(17)11-15/h5-11H,1-4,12H2.
What are the key properties of 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 385.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 2891561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).