methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate

C17H12O7 — CID 15598743

IUPACmethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
SMILESCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C17H12O7/c1-23-17(22)16-13(8-2-4-9(18)5-3-8)15(21)14-11(20)6-10(19)7-12(14)24-16/h2-7,18-20H,1H3
InChIKeyBHUUUPNRBJRXPT-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.36
Rot. Bonds2

About methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate

methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate (PubChem CID 15598743) has the molecular formula C17H12O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
PubChem CID15598743
Molecular FormulaC17H12O7
Molecular Weight328.28 g/mol
Exact Mass328.06
IUPAC Namemethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
SMILESCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C17H12O7/c1-23-17(22)16-13(8-2-4-9(18)5-3-8)15(21)14-11(20)6-10(19)7-12(14)24-16/h2-7,18-20H,1H3
InChIKeyBHUUUPNRBJRXPT-UHFFFAOYSA-N
XLogP2.36
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 5380187
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one
CID 121230902
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 175755297
7-hydroxy-3-(4-hydroxyphenyl)-2,5-dimethylchromen-4-one
CID 91171920
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 139505378
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
CID 66722646
CID 66722646

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate (CID 15598743) is methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate is COC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1.
What is the InChIKey of methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The InChIKey is BHUUUPNRBJRXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O7/c1-23-17(22)16-13(8-2-4-9(18)5-3-8)15(21)14-11(20)6-10(19)7-12(14)24-16/h2-7,18-20H,1H3.
What are the key properties of methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 15598743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).