2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one

C16H9NO6 — CID 167352798

IUPAC2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc3ncoc3c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H9NO6/c18-8-4-10(19)13-12(5-8)23-16(15(21)14(13)20)7-1-2-9-11(3-7)22-6-17-9/h1-6,18-19,21H
InChIKeyHKTCSZFVVHNNFY-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.72
Rot. Bonds1

About 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one

2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one (PubChem CID 167352798) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one
PubChem CID167352798
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc3ncoc3c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H9NO6/c18-8-4-10(19)13-12(5-8)23-16(15(21)14(13)20)7-1-2-9-11(3-7)22-6-17-9/h1-6,18-19,21H
InChIKeyHKTCSZFVVHNNFY-UHFFFAOYSA-N
XLogP2.72
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one (CID 167352798) is 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one is O=c1c(O)c(-c2ccc3ncoc3c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one?
The InChIKey is HKTCSZFVVHNNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-8-4-10(19)13-12(5-8)23-16(15(21)14(13)20)7-1-2-9-11(3-7)22-6-17-9/h1-6,18-19,21H.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one?
2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one has a molecular weight of 311.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 167352798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).