1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea

C26H43ClN2O — CID 10388238

IUPAC1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C26H43ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h10-11,19-21H,3-9,12-18,22H2,1-2H3,(H2,28,29,30)/b11-10-
InChIKeyPTOZSSHKXGKGRQ-KHPPLWFESA-N
MW435.10 g/mol
LogP8.81
Rot. Bonds17

About 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea

1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea (PubChem CID 10388238) has the molecular formula C26H43ClN2O and a molecular weight of 435.10 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea
PubChem CID10388238
Molecular FormulaC26H43ClN2O
Molecular Weight435.10 g/mol
Exact Mass434.31
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C26H43ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h10-11,19-21H,3-9,12-18,22H2,1-2H3,(H2,28,29,30)/b11-10-
InChIKeyPTOZSSHKXGKGRQ-KHPPLWFESA-N
XLogP8.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.10
LogP ≤ 58.81
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-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea (CID 10388238) is 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea?
The InChIKey is PTOZSSHKXGKGRQ-KHPPLWFESA-N. The full InChI is InChI=1S/C26H43ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h10-11,19-21H,3-9,12-18,22H2,1-2H3,(H2,28,29,30)/b11-10-.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea?
1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea has a molecular weight of 435.10 g/mol, XLogP of 8.81, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[(Z)-octadec-9-enyl]urea is sourced from PubChem (CID 10388238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).