7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid

C20H11F2NO5 — CID 141031952

IUPAC7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(F)c(F)c3)cc1O2
InChIInChI=1S/C20H11F2NO5/c21-13-3-1-9(6-14(13)22)10-2-4-15-16(7-10)28-17-8-11(19(24)25)5-12(20(26)27)18(17)23-15/h1-8,23H,(H,24,25)(H,26,27)
InChIKeyKRTSRDZEFYNUPB-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.88
Rot. Bonds3

About 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid

7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid (PubChem CID 141031952) has the molecular formula C20H11F2NO5 and a molecular weight of 383.31 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
PubChem CID141031952
Molecular FormulaC20H11F2NO5
Molecular Weight383.31 g/mol
Exact Mass383.06
IUPAC Name7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(F)c(F)c3)cc1O2
InChIInChI=1S/C20H11F2NO5/c21-13-3-1-9(6-14(13)22)10-2-4-15-16(7-10)28-17-8-11(19(24)25)5-12(20(26)27)18(17)23-15/h1-8,23H,(H,24,25)(H,26,27)
InChIKeyKRTSRDZEFYNUPB-UHFFFAOYSA-N
XLogP4.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031949
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032159
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
4-(3-carboxy-5-hydroxyphenyl)-2-fluorobenzoic acid
CID 53227368
10H-phenoxazine-3,7-dicarbonyl chloride
CID 152711123
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406680

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid?
The IUPAC name of 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid (CID 141031952) is 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid.
What is the SMILES notation for 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid?
The canonical SMILES for 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid is O=C(O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(F)c(F)c3)cc1O2.
What is the InChIKey of 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid?
The InChIKey is KRTSRDZEFYNUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO5/c21-13-3-1-9(6-14(13)22)10-2-4-15-16(7-10)28-17-8-11(19(24)25)5-12(20(26)27)18(17)23-15/h1-8,23H,(H,24,25)(H,26,27).
What are the key properties of 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid?
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid has a molecular weight of 383.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid is sourced from PubChem (CID 141031952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).