hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate

C23H33Cl2NO3 — CID 70505240

IUPAChexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C23H33Cl2NO3/c1-4-6-8-10-12-28-22(26-21-16-19(24)15-20(25)17-21)14-18(3)23(27)29-13-11-9-7-5-2/h15-17H,3-14H2,1-2H3/b26-22-
InChIKeyPCINLALXRQTAAS-ROMGYVFFSA-N
MW442.43 g/mol
LogP7.69
Rot. Bonds14

About hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate

hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate (PubChem CID 70505240) has the molecular formula C23H33Cl2NO3 and a molecular weight of 442.43 g/mol. Its IUPAC name is hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate.

Molecular Properties

Compound Namehexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate
PubChem CID70505240
Molecular FormulaC23H33Cl2NO3
Molecular Weight442.43 g/mol
Exact Mass441.18
IUPAC Namehexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C23H33Cl2NO3/c1-4-6-8-10-12-28-22(26-21-16-19(24)15-20(25)17-21)14-18(3)23(27)29-13-11-9-7-5-2/h15-17H,3-14H2,1-2H3/b26-22-
InChIKeyPCINLALXRQTAAS-ROMGYVFFSA-N
XLogP7.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate?
The IUPAC name of hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate (CID 70505240) is hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate.
What is the SMILES notation for hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate?
The canonical SMILES for hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate is C=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate?
The InChIKey is PCINLALXRQTAAS-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H33Cl2NO3/c1-4-6-8-10-12-28-22(26-21-16-19(24)15-20(25)17-21)14-18(3)23(27)29-13-11-9-7-5-2/h15-17H,3-14H2,1-2H3/b26-22-.
What are the key properties of hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate?
hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate has a molecular weight of 442.43 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate is sourced from PubChem (CID 70505240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).