1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea

C25H40Cl2N2O — CID 10027034

IUPAC1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H40Cl2N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-25(30)29-24-22(26)19-18-20-23(24)27/h9-10,18-20H,2-8,11-17,21H2,1H3,(H2,28,29,30)/b10-9-
InChIKeyLEXSBXAJLQMEOT-KTKRTIGZSA-N
MW455.51 g/mol
LogP9.15
Rot. Bonds17

About 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea

1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea (PubChem CID 10027034) has the molecular formula C25H40Cl2N2O and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea
PubChem CID10027034
Molecular FormulaC25H40Cl2N2O
Molecular Weight455.51 g/mol
Exact Mass454.25
IUPAC Name1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H40Cl2N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-25(30)29-24-22(26)19-18-20-23(24)27/h9-10,18-20H,2-8,11-17,21H2,1H3,(H2,28,29,30)/b10-9-
InChIKeyLEXSBXAJLQMEOT-KTKRTIGZSA-N
XLogP9.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea (CID 10027034) is 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea?
The InChIKey is LEXSBXAJLQMEOT-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H40Cl2N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-25(30)29-24-22(26)19-18-20-23(24)27/h9-10,18-20H,2-8,11-17,21H2,1H3,(H2,28,29,30)/b10-9-.
What are the key properties of 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea?
1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea has a molecular weight of 455.51 g/mol, XLogP of 9.15, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[(Z)-octadec-9-enyl]urea is sourced from PubChem (CID 10027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).