8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid

C25H22N2O4 — CID 141032024

IUPAC8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
SMILESCCCCOc1cccc(Cc2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1
InChIInChI=1S/C25H22N2O4/c1-2-3-9-30-19-6-4-5-16(11-19)10-17-7-8-22-21(13-17)27-24-20(25(28)29)12-18(15-26)14-23(24)31-22/h4-8,11-14,27H,2-3,9-10H2,1H3,(H,28,29)
InChIKeyXOGKEBWWVFMEAD-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.88
Rot. Bonds7

About 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid

8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid (PubChem CID 141032024) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
PubChem CID141032024
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
SMILESCCCCOc1cccc(Cc2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1
InChIInChI=1S/C25H22N2O4/c1-2-3-9-30-19-6-4-5-16(11-19)10-17-7-8-22-21(13-17)27-24-20(25(28)29)12-18(15-26)14-23(24)31-22/h4-8,11-14,27H,2-3,9-10H2,1H3,(H,28,29)
InChIKeyXOGKEBWWVFMEAD-UHFFFAOYSA-N
XLogP5.88
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid (CID 141032024) is 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid is CCCCOc1cccc(Cc2ccc3c(c2)Nc2c(cc(C#N)cc2C(=O)O)O3)c1.
What is the InChIKey of 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid?
The InChIKey is XOGKEBWWVFMEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-3-9-30-19-6-4-5-16(11-19)10-17-7-8-22-21(13-17)27-24-20(25(28)29)12-18(15-26)14-23(24)31-22/h4-8,11-14,27H,2-3,9-10H2,1H3,(H,28,29).
What are the key properties of 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid?
8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141032024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).