1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate

C30H43NO4 — CID 141102996

IUPAC1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate
SMILESCCCCCCCCOC(=O)C(=O)OC(CCCCCCC)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H43NO4/c1-3-5-7-9-11-19-25-34-29(32)30(33)35-28(24-18-10-8-6-4-2)31(26-20-14-12-15-21-26)27-22-16-13-17-23-27/h12-17,20-23,28H,3-11,18-19,24-25H2,1-2H3
InChIKeyATZSRYYSEXALJK-UHFFFAOYSA-N
MW481.68 g/mol
LogP7.96
Rot. Bonds17

About 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate

1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate (PubChem CID 141102996) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate.

Molecular Properties

Compound Name1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate
PubChem CID141102996
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate
SMILESCCCCCCCCOC(=O)C(=O)OC(CCCCCCC)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H43NO4/c1-3-5-7-9-11-19-25-34-29(32)30(33)35-28(24-18-10-8-6-4-2)31(26-20-14-12-15-21-26)27-22-16-13-17-23-27/h12-17,20-23,28H,3-11,18-19,24-25H2,1-2H3
InChIKeyATZSRYYSEXALJK-UHFFFAOYSA-N
XLogP7.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
7-phenyldodecyl hydrogen carbonate
CID 67181032
octyl N-amino-N-phenylcarbamate
CID 174873425
dihexyl 2-phenylpropanedioate
CID 19931020
ditridecyl oxalate
CID 18377796
heptyl 2-phenylhexanoate
CID 67351180
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
butyl 2-phenyltetradecanoate
CID 70564720
N-nonadecan-10-yl-N-phenylaniline
CID 175110004
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate?
The IUPAC name of 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate (CID 141102996) is 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate.
What is the SMILES notation for 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate?
The canonical SMILES for 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate is CCCCCCCCOC(=O)C(=O)OC(CCCCCCC)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate?
The InChIKey is ATZSRYYSEXALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-3-5-7-9-11-19-25-34-29(32)30(33)35-28(24-18-10-8-6-4-2)31(26-20-14-12-15-21-26)27-22-16-13-17-23-27/h12-17,20-23,28H,3-11,18-19,24-25H2,1-2H3.
What are the key properties of 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate?
1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate has a molecular weight of 481.68 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate is sourced from PubChem (CID 141102996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).