5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one

C23H13NO6 — CID 25170687

IUPAC5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C23H13NO6/c25-18-11-19(26)23-20(27)13-21(30-22(23)12-18)16-8-6-14(7-9-16)4-5-15-2-1-3-17(10-15)24(28)29/h1-3,6-13,25-26H
InChIKeyFNUUGDZTSXLIRW-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.18
Rot. Bonds2

About 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one

5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one (PubChem CID 25170687) has the molecular formula C23H13NO6 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one
PubChem CID25170687
Molecular FormulaC23H13NO6
Molecular Weight399.36 g/mol
Exact Mass399.07
IUPAC Name5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C23H13NO6/c25-18-11-19(26)23-20(27)13-21(30-22(23)12-18)16-8-6-14(7-9-16)4-5-15-2-1-3-17(10-15)24(28)29/h1-3,6-13,25-26H
InChIKeyFNUUGDZTSXLIRW-UHFFFAOYSA-N
XLogP4.18
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
CID 25170320
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504390
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
CID 135059428
5-hydroxy-7-[2-(4-nitrophenyl)-2-oxoethoxy]-2-phenylchromen-4-one
CID 23960319

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one (CID 25170687) is 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one is O=c1cc(-c2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one?
The InChIKey is FNUUGDZTSXLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO6/c25-18-11-19(26)23-20(27)13-21(30-22(23)12-18)16-8-6-14(7-9-16)4-5-15-2-1-3-17(10-15)24(28)29/h1-3,6-13,25-26H.
What are the key properties of 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one?
5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one has a molecular weight of 399.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one is sourced from PubChem (CID 25170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).