3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid

C28H29N3O3 — CID 141031912

IUPAC3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid
SMILESCCCCN(CCCC)c1cccc(-c2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1
InChIInChI=1S/C28H29N3O3/c1-3-5-12-31(13-6-4-2)22-9-7-8-20(16-22)21-10-11-25-24(17-21)30-27-23(28(32)33)14-19(18-29)15-26(27)34-25/h7-11,14-17,30H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyOFTYVSXNPLRVLH-UHFFFAOYSA-N
MW455.56 g/mol
LogP7.18
Rot. Bonds9

About 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid

3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 141031912) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID141031912
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid
SMILESCCCCN(CCCC)c1cccc(-c2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1
InChIInChI=1S/C28H29N3O3/c1-3-5-12-31(13-6-4-2)22-9-7-8-20(16-22)21-10-11-25-24(17-21)30-27-23(28(32)33)14-19(18-29)15-26(27)34-25/h7-11,14-17,30H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyOFTYVSXNPLRVLH-UHFFFAOYSA-N
XLogP7.18
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid (CID 141031912) is 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid is CCCCN(CCCC)c1cccc(-c2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1.
What is the InChIKey of 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is OFTYVSXNPLRVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-5-12-31(13-6-4-2)22-9-7-8-20(16-22)21-10-11-25-24(17-21)30-27-23(28(32)33)14-19(18-29)15-26(27)34-25/h7-11,14-17,30H,3-6,12-13H2,1-2H3,(H,32,33).
What are the key properties of 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid?
3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141031912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).