7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid

C21H15F2NO3 — CID 10109524

IUPAC7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1ccc(CCc3ccc(F)c(F)c3)cc1O2
InChIInChI=1S/C21H15F2NO3/c22-15-8-6-12(10-16(15)23)4-5-13-7-9-17-19(11-13)27-18-3-1-2-14(21(25)26)20(18)24-17/h1-3,6-11,24H,4-5H2,(H,25,26)
InChIKeySVHJPRPZKBJEEA-UHFFFAOYSA-N
MW367.35 g/mol
LogP5.30
Rot. Bonds4

About 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid

7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 10109524) has the molecular formula C21H15F2NO3 and a molecular weight of 367.35 g/mol. Its IUPAC name is 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID10109524
Molecular FormulaC21H15F2NO3
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Name7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1ccc(CCc3ccc(F)c(F)c3)cc1O2
InChIInChI=1S/C21H15F2NO3/c22-15-8-6-12(10-16(15)23)4-5-13-7-9-17-19(11-13)27-18-3-1-2-14(21(25)26)20(18)24-17/h1-3,6-11,24H,4-5H2,(H,25,26)
InChIKeySVHJPRPZKBJEEA-UHFFFAOYSA-N
XLogP5.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid (CID 10109524) is 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid is O=C(O)c1cccc2c1Nc1ccc(CCc3ccc(F)c(F)c3)cc1O2.
What is the InChIKey of 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is SVHJPRPZKBJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3/c22-15-8-6-12(10-16(15)23)4-5-13-7-9-17-19(11-13)27-18-3-1-2-14(21(25)26)20(18)24-17/h1-3,6-11,24H,4-5H2,(H,25,26).
What are the key properties of 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid?
7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 367.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-difluorophenyl)ethyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10109524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).