methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate

C17H12O5 — CID 73350464

IUPACmethyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIInChI=1S/C17H12O5/c1-21-17(20)11-7-5-10(6-8-11)15-9-13(19)16-12(18)3-2-4-14(16)22-15/h2-9,18H,1H3
InChIKeyZOHZBUVPIAUNKZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.95
Rot. Bonds2

About methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate

methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate (PubChem CID 73350464) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
PubChem CID73350464
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Namemethyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIInChI=1S/C17H12O5/c1-21-17(20)11-7-5-10(6-8-11)15-9-13(19)16-12(18)3-2-4-14(16)22-15/h2-9,18H,1H3
InChIKeyZOHZBUVPIAUNKZ-UHFFFAOYSA-N
XLogP2.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 12794885
CID 172853606
CID 172853606
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609
4-(5-amino-4-oxochromen-2-yl)benzoic acid
CID 10636519
5-hydroxy-2-(2-methoxyphenyl)chromen-4-one
CID 688677
(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
CID 58178607
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
methyl 4-furo[3,2-c]pyridin-2-ylbenzoate
CID 54351307

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate?
The IUPAC name of methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate (CID 73350464) is methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate is COC(=O)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1.
What is the InChIKey of methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate?
The InChIKey is ZOHZBUVPIAUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-21-17(20)11-7-5-10(6-8-11)15-9-13(19)16-12(18)3-2-4-14(16)22-15/h2-9,18H,1H3.
What are the key properties of methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate?
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate has a molecular weight of 296.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate is sourced from PubChem (CID 73350464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).