3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one

C16H13BrO3 — CID 19600716

IUPAC3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(OCc3ccccc3)ccc2OCC1Br
InChIInChI=1S/C16H13BrO3/c17-14-10-20-15-7-6-12(8-13(15)16(14)18)19-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2
InChIKeyCOTASZTXMUICAC-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.60
Rot. Bonds3

About 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one

3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one (PubChem CID 19600716) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
PubChem CID19600716
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(OCc3ccccc3)ccc2OCC1Br
InChIInChI=1S/C16H13BrO3/c17-14-10-20-15-7-6-12(8-13(15)16(14)18)19-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2
InChIKeyCOTASZTXMUICAC-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-3-pyridinyl)oxy]-6-phenylmethoxy-2,3-dihydrochromen-4-one
CID 19091476
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
3-(hydroxymethyl)-7-phenylmethoxy-2,3-dihydrochromen-4-one;2,2,6,6-tetramethylpiperidine
CID 156870866
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
5-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 664461
3-[(6-methyl-3-pyridinyl)oxy]-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 19991535
4-phenylmethoxypyran-2-one
CID 16637546
(3R)-3-bromo-7-(difluoromethoxy)-2,3-dihydrochromen-4-one
CID 177204677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one (CID 19600716) is 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one is O=C1c2cc(OCc3ccccc3)ccc2OCC1Br.
What is the InChIKey of 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one?
The InChIKey is COTASZTXMUICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-14-10-20-15-7-6-12(8-13(15)16(14)18)19-9-11-4-2-1-3-5-11/h1-8,14H,9-10H2.
What are the key properties of 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one?
3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one has a molecular weight of 333.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 19600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).