4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid

C16H10O7 — CID 86205753

IUPAC4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C16H10O7/c17-9-5-10(18)12-11(6-9)23-15(14(20)13(12)19)7-1-3-8(4-2-7)16(21)22/h1-6,17-18,20H,(H,21,22)
InChIKeyFTXNKCMCCHQYOF-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.28
Rot. Bonds2

About 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid

4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid (PubChem CID 86205753) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
PubChem CID86205753
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C16H10O7/c17-9-5-10(18)12-11(6-9)23-15(14(20)13(12)19)7-1-3-8(4-2-7)16(21)22/h1-6,17-18,20H,(H,21,22)
InChIKeyFTXNKCMCCHQYOF-UHFFFAOYSA-N
XLogP2.28
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(4-azidophenyl)-3,5,7-trihydroxychromen-4-one
CID 101084152
3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
CID 101243369

Frequently Asked Questions

What is the IUPAC name of 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid (CID 86205753) is 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid is O=C(O)c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1.
What is the InChIKey of 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid?
The InChIKey is FTXNKCMCCHQYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c17-9-5-10(18)12-11(6-9)23-15(14(20)13(12)19)7-1-3-8(4-2-7)16(21)22/h1-6,17-18,20H,(H,21,22).
What are the key properties of 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid?
4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid has a molecular weight of 314.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 86205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).