ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate

C32H43NO5 — CID 23107004

IUPACethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate
SMILESCCCCCCCCCC(=O)CCCCCc1cc(C(C)=O)c2c(c1)N(C(=O)OCC)c1ccccc1O2
InChIInChI=1S/C32H43NO5/c1-4-6-7-8-9-10-13-18-26(35)19-14-11-12-17-25-22-27(24(3)34)31-29(23-25)33(32(36)37-5-2)28-20-15-16-21-30(28)38-31/h15-16,20-23H,4-14,17-19H2,1-3H3
InChIKeyWXPTZPSUDYTAJK-UHFFFAOYSA-N
MW521.70 g/mol
LogP9.10
Rot. Bonds16

About ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate

ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate (PubChem CID 23107004) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate
PubChem CID23107004
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Nameethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate
SMILESCCCCCCCCCC(=O)CCCCCc1cc(C(C)=O)c2c(c1)N(C(=O)OCC)c1ccccc1O2
InChIInChI=1S/C32H43NO5/c1-4-6-7-8-9-10-13-18-26(35)19-14-11-12-17-25-22-27(24(3)34)31-29(23-25)33(32(36)37-5-2)28-20-15-16-21-30(28)38-31/h15-16,20-23H,4-14,17-19H2,1-3H3
InChIKeyWXPTZPSUDYTAJK-UHFFFAOYSA-N
XLogP9.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 59.10
H-Bond Donors ≤ 50
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 ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate (CID 23107004) is ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate is CCCCCCCCCC(=O)CCCCCc1cc(C(C)=O)c2c(c1)N(C(=O)OCC)c1ccccc1O2.
What is the InChIKey of ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate?
The InChIKey is WXPTZPSUDYTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-4-6-7-8-9-10-13-18-26(35)19-14-11-12-17-25-22-27(24(3)34)31-29(23-25)33(32(36)37-5-2)28-20-15-16-21-30(28)38-31/h15-16,20-23H,4-14,17-19H2,1-3H3.
What are the key properties of ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate?
ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 9.10, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-(6-oxopentadecyl)phenoxazine-10-carboxylate is sourced from PubChem (CID 23107004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).