octyl 2-oxo-2-(N-phenylanilino)acetate

C22H27NO3 — CID 141196230

IUPACoctyl 2-oxo-2-(N-phenylanilino)acetate
SMILESCCCCCCCCOC(=O)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-5-6-13-18-26-22(25)21(24)23(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyYGMGVTZFPJGYLV-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.26
Rot. Bonds9

About octyl 2-oxo-2-(N-phenylanilino)acetate

octyl 2-oxo-2-(N-phenylanilino)acetate (PubChem CID 141196230) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is octyl 2-oxo-2-(N-phenylanilino)acetate.

Molecular Properties

Compound Nameoctyl 2-oxo-2-(N-phenylanilino)acetate
PubChem CID141196230
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameoctyl 2-oxo-2-(N-phenylanilino)acetate
SMILESCCCCCCCCOC(=O)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-5-6-13-18-26-22(25)21(24)23(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyYGMGVTZFPJGYLV-UHFFFAOYSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl N-amino-N-phenylcarbamate
CID 174873425
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate
CID 141102996
N'-(4-dodecoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 91227714
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339
4-(N-tetradecoxyanilino)benzamide
CID 174322917
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of octyl 2-oxo-2-(N-phenylanilino)acetate?
The IUPAC name of octyl 2-oxo-2-(N-phenylanilino)acetate (CID 141196230) is octyl 2-oxo-2-(N-phenylanilino)acetate.
What is the SMILES notation for octyl 2-oxo-2-(N-phenylanilino)acetate?
The canonical SMILES for octyl 2-oxo-2-(N-phenylanilino)acetate is CCCCCCCCOC(=O)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of octyl 2-oxo-2-(N-phenylanilino)acetate?
The InChIKey is YGMGVTZFPJGYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-3-4-5-6-13-18-26-22(25)21(24)23(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3.
What are the key properties of octyl 2-oxo-2-(N-phenylanilino)acetate?
octyl 2-oxo-2-(N-phenylanilino)acetate has a molecular weight of 353.46 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxo-2-(N-phenylanilino)acetate is sourced from PubChem (CID 141196230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).