4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol

C24H22Cl3NO — CID 75202110

IUPAC4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol
SMILESCC1(NCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)c(Cl)c3)c2O)CCC1
InChIInChI=1S/C24H22Cl3NO/c1-24(9-2-10-24)28-14-18-11-17(15-3-6-19(25)7-4-15)12-20(23(18)29)16-5-8-21(26)22(27)13-16/h3-8,11-13,28-29H,2,9-10,14H2,1H3
InChIKeyGYQPYGXOVGXTBD-UHFFFAOYSA-N
MW446.81 g/mol
LogP7.72
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol

4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol (PubChem CID 75202110) has the molecular formula C24H22Cl3NO and a molecular weight of 446.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol
PubChem CID75202110
Molecular FormulaC24H22Cl3NO
Molecular Weight446.81 g/mol
Exact Mass445.08
IUPAC Name4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol
SMILESCC1(NCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)c(Cl)c3)c2O)CCC1
InChIInChI=1S/C24H22Cl3NO/c1-24(9-2-10-24)28-14-18-11-17(15-3-6-19(25)7-4-15)12-20(23(18)29)16-5-8-21(26)22(27)13-16/h3-8,11-13,28-29H,2,9-10,14H2,1H3
InChIKeyGYQPYGXOVGXTBD-UHFFFAOYSA-N
XLogP7.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol?
The IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol (CID 75202110) is 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol is CC1(NCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)c(Cl)c3)c2O)CCC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol?
The InChIKey is GYQPYGXOVGXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3NO/c1-24(9-2-10-24)28-14-18-11-17(15-3-6-19(25)7-4-15)12-20(23(18)29)16-5-8-21(26)22(27)13-16/h3-8,11-13,28-29H,2,9-10,14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol?
4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol has a molecular weight of 446.81 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-6-[[(1-methylcyclobutyl)amino]methyl]phenol is sourced from PubChem (CID 75202110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).