[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone

C20H13NO6 — CID 12070506

IUPAC[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1cc(C(=O)c2ccc(O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO6/c22-17-5-1-12(2-6-17)19(24)14-9-15(11-16(10-14)21(26)27)20(25)13-3-7-18(23)8-4-13/h1-11,22-23H
InChIKeyKWPWQGKEYTUSHH-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.47
Rot. Bonds5

About [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone

[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone (PubChem CID 12070506) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
PubChem CID12070506
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1cc(C(=O)c2ccc(O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO6/c22-17-5-1-12(2-6-17)19(24)14-9-15(11-16(10-14)21(26)27)20(25)13-3-7-18(23)8-4-13/h1-11,22-23H
InChIKeyKWPWQGKEYTUSHH-UHFFFAOYSA-N
XLogP3.47
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.47
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'}

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Related Compounds

(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
4-nitrophenol
CID 88714583
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-nitrophenol;phosphane
CID 157153413
tris(3,5-dinitrophenol);samarium
CID 10818480
4-(3-nitrobenzoyl)benzoic acid
CID 803392
4-nitrophenol;propan-2-one
CID 18924338

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone (CID 12070506) is [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1cc(C(=O)c2ccc(O)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone?
The InChIKey is KWPWQGKEYTUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c22-17-5-1-12(2-6-17)19(24)14-9-15(11-16(10-14)21(26)27)20(25)13-3-7-18(23)8-4-13/h1-11,22-23H.
What are the key properties of [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone?
[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone has a molecular weight of 363.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 12070506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).