[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate

C22H13NO10 — CID 175883929

IUPAC[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13NO10/c24-13-8-15(26)18-17(9-13)32-21(20(28)19(18)27)11-3-6-16(14(25)7-11)33-22(29)10-1-4-12(5-2-10)23(30)31/h1-9,24-26,28H
InChIKeyMBEVLHRTLYXJPM-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.41
Rot. Bonds4

About [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate

[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate (PubChem CID 175883929) has the molecular formula C22H13NO10 and a molecular weight of 451.34 g/mol. Its IUPAC name is [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate
PubChem CID175883929
Molecular FormulaC22H13NO10
Molecular Weight451.34 g/mol
Exact Mass451.05
IUPAC Name[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13NO10/c24-13-8-15(26)18-17(9-13)32-21(20(28)19(18)27)11-3-6-16(14(25)7-11)33-22(29)10-1-4-12(5-2-10)23(30)31/h1-9,24-26,28H
InChIKeyMBEVLHRTLYXJPM-UHFFFAOYSA-N
XLogP3.41
TPSA180.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
CID 86205753
5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
CID 14791390
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
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate
CID 89208386
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-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl] dihydrogen phosphate;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 158379273

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate (CID 175883929) is [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate is O=C(Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate?
The InChIKey is MBEVLHRTLYXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO10/c24-13-8-15(26)18-17(9-13)32-21(20(28)19(18)27)11-3-6-16(14(25)7-11)33-22(29)10-1-4-12(5-2-10)23(30)31/h1-9,24-26,28H.
What are the key properties of [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate?
[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate has a molecular weight of 451.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 175883929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).