2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one

C22H15NO9 — CID 174688090

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3[N+](=O)[O-])cc(O)c12
InChIInChI=1S/C22H15NO9/c24-14-6-5-12(9-15(14)25)22-21(28)20(27)19-16(26)7-11(8-18(19)32-22)10-31-17-4-2-1-3-13(17)23(29)30/h1-9,24-26,28H,10H2
InChIKeyDZAGZJRCPKGCKY-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.77
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one (PubChem CID 174688090) has the molecular formula C22H15NO9 and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one
PubChem CID174688090
Molecular FormulaC22H15NO9
Molecular Weight437.36 g/mol
Exact Mass437.07
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3[N+](=O)[O-])cc(O)c12
InChIInChI=1S/C22H15NO9/c24-14-6-5-12(9-15(14)25)22-21(28)20(27)19-16(26)7-11(8-18(19)32-22)10-31-17-4-2-1-3-13(17)23(29)30/h1-9,24-26,28H,10H2
InChIKeyDZAGZJRCPKGCKY-UHFFFAOYSA-N
XLogP3.77
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 174676079
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
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
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-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-nitrophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491305
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-nitrophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488021
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one (CID 174688090) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3[N+](=O)[O-])cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one?
The InChIKey is DZAGZJRCPKGCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO9/c24-14-6-5-12(9-15(14)25)22-21(28)20(27)19-16(26)7-11(8-18(19)32-22)10-31-17-4-2-1-3-13(17)23(29)30/h1-9,24-26,28H,10H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one has a molecular weight of 437.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one is sourced from PubChem (CID 174688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).