nonyl 5-oxo-5-(2-phenylanilino)pentanoate

C26H35NO3 — CID 91725304

IUPACnonyl 5-oxo-5-(2-phenylanilino)pentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H35NO3/c1-2-3-4-5-6-7-13-21-30-26(29)20-14-19-25(28)27-24-18-12-11-17-23(24)22-15-9-8-10-16-22/h8-12,15-18H,2-7,13-14,19-21H2,1H3,(H,27,28)
InChIKeyOECDBHAPYYONBX-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.76
Rot. Bonds14

About nonyl 5-oxo-5-(2-phenylanilino)pentanoate

nonyl 5-oxo-5-(2-phenylanilino)pentanoate (PubChem CID 91725304) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is nonyl 5-oxo-5-(2-phenylanilino)pentanoate.

Molecular Properties

Compound Namenonyl 5-oxo-5-(2-phenylanilino)pentanoate
PubChem CID91725304
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Namenonyl 5-oxo-5-(2-phenylanilino)pentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H35NO3/c1-2-3-4-5-6-7-13-21-30-26(29)20-14-19-25(28)27-24-18-12-11-17-23(24)22-15-9-8-10-16-22/h8-12,15-18H,2-7,13-14,19-21H2,1H3,(H,27,28)
InChIKeyOECDBHAPYYONBX-UHFFFAOYSA-N
XLogP6.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
4-(4-tert-butylphenoxy)-N-(2-phenylphenyl)butanamide
CID 7929940
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674

Frequently Asked Questions

What is the IUPAC name of nonyl 5-oxo-5-(2-phenylanilino)pentanoate?
The IUPAC name of nonyl 5-oxo-5-(2-phenylanilino)pentanoate (CID 91725304) is nonyl 5-oxo-5-(2-phenylanilino)pentanoate.
What is the SMILES notation for nonyl 5-oxo-5-(2-phenylanilino)pentanoate?
The canonical SMILES for nonyl 5-oxo-5-(2-phenylanilino)pentanoate is CCCCCCCCCOC(=O)CCCC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of nonyl 5-oxo-5-(2-phenylanilino)pentanoate?
The InChIKey is OECDBHAPYYONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-2-3-4-5-6-7-13-21-30-26(29)20-14-19-25(28)27-24-18-12-11-17-23(24)22-15-9-8-10-16-22/h8-12,15-18H,2-7,13-14,19-21H2,1H3,(H,27,28).
What are the key properties of nonyl 5-oxo-5-(2-phenylanilino)pentanoate?
nonyl 5-oxo-5-(2-phenylanilino)pentanoate has a molecular weight of 409.57 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-oxo-5-(2-phenylanilino)pentanoate is sourced from PubChem (CID 91725304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).