7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid

C21H15NO7 — CID 141031949

IUPAC7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2
InChIInChI=1S/C21H15NO7/c23-15-4-2-10(6-16(15)24)5-11-1-3-14-17(7-11)29-18-9-12(20(25)26)8-13(21(27)28)19(18)22-14/h1-4,6-9,22-24H,5H2,(H,25,26)(H,27,28)
InChIKeySQYCIXZHYCCAQS-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.93
Rot. Bonds4

About 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid

7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid (PubChem CID 141031949) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
PubChem CID141031949
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2
InChIInChI=1S/C21H15NO7/c23-15-4-2-10(6-16(15)24)5-11-1-3-14-17(7-11)29-18-9-12(20(25)26)8-13(21(27)28)19(18)22-14/h1-4,6-9,22-24H,5H2,(H,25,26)(H,27,28)
InChIKeySQYCIXZHYCCAQS-UHFFFAOYSA-N
XLogP3.93
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952
8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032078
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032159
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
CID 141032024

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid (CID 141031949) is 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid.
What is the SMILES notation for 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The canonical SMILES for 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid is O=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2.
What is the InChIKey of 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The InChIKey is SQYCIXZHYCCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO7/c23-15-4-2-10(6-16(15)24)5-11-1-3-14-17(7-11)29-18-9-12(20(25)26)8-13(21(27)28)19(18)22-14/h1-4,6-9,22-24H,5H2,(H,25,26)(H,27,28).
What are the key properties of 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid?
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid has a molecular weight of 393.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid is sourced from PubChem (CID 141031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).