methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate

C17H14O5 — CID 121301307

IUPACmethyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CC(=O)c3ccc(O)cc3O2)c1
InChIInChI=1S/C17H14O5/c1-21-17(20)11-4-2-3-10(7-11)15-9-14(19)13-6-5-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3
InChIKeySHKKRCUNLQESAB-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.89
Rot. Bonds2

About methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate

methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate (PubChem CID 121301307) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
PubChem CID121301307
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CC(=O)c3ccc(O)cc3O2)c1
InChIInChI=1S/C17H14O5/c1-21-17(20)11-4-2-3-10(7-11)15-9-14(19)13-6-5-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3
InChIKeySHKKRCUNLQESAB-UHFFFAOYSA-N
XLogP2.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
(2R)-7-hydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 57484831
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
2-(4-cyclopentyloxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 44538610
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 11616795

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate?
The IUPAC name of methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate (CID 121301307) is methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate.
What is the SMILES notation for methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate?
The canonical SMILES for methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate is COC(=O)c1cccc(C2CC(=O)c3ccc(O)cc3O2)c1.
What is the InChIKey of methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate?
The InChIKey is SHKKRCUNLQESAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-17(20)11-4-2-3-10(7-11)15-9-14(19)13-6-5-12(18)8-16(13)22-15/h2-8,15,18H,9H2,1H3.
What are the key properties of methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate?
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate is sourced from PubChem (CID 121301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).