octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate

C26H40ClNO3 — CID 71411690

IUPACoctadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-26(30)25(29)28-24-20-18-23(27)19-21-24/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,28,29)
InChIKeyLYUXXCYGTNEUAN-UHFFFAOYSA-N
MW450.06 g/mol
LogP7.86
Rot. Bonds17

About octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate

octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate (PubChem CID 71411690) has the molecular formula C26H40ClNO3 and a molecular weight of 450.06 g/mol. Its IUPAC name is octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameoctadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
PubChem CID71411690
Molecular FormulaC26H40ClNO3
Molecular Weight450.06 g/mol
Exact Mass449.27
IUPAC Nameoctadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-26(30)25(29)28-24-20-18-23(27)19-21-24/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,28,29)
InChIKeyLYUXXCYGTNEUAN-UHFFFAOYSA-N
XLogP7.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.06
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 6423294
N'-(4-chlorophenyl)-N-nonyloxamide
CID 124542894
heptyl 2-(2-chloroanilino)-2-oxoacetate
CID 6420862
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
N-(4-chlorophenyl)tridecanamide
CID 4195215
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate?
The IUPAC name of octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate (CID 71411690) is octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate.
What is the SMILES notation for octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate?
The canonical SMILES for octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate is CCCCCCCCC=CCCCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate?
The InChIKey is LYUXXCYGTNEUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-26(30)25(29)28-24-20-18-23(27)19-21-24/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,28,29).
What are the key properties of octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate?
octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate has a molecular weight of 450.06 g/mol, XLogP of 7.86, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate is sourced from PubChem (CID 71411690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).