4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane

C20H27ClO — CID 161337018

IUPAC4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
SMILESC.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1
InChIInChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4
InChIKeyVMDZIMUFCJDFRQ-UHFFFAOYSA-N
MW318.89 g/mol
LogP6.26
Rot. Bonds4

About 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane

4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane (PubChem CID 161337018) has the molecular formula C20H27ClO and a molecular weight of 318.89 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
PubChem CID161337018
Molecular FormulaC20H27ClO
Molecular Weight318.89 g/mol
Exact Mass318.18
IUPAC Name4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
SMILESC.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1
InChIInChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4
InChIKeyVMDZIMUFCJDFRQ-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane 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 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The IUPAC name of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane (CID 161337018) is 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane is C.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The InChIKey is VMDZIMUFCJDFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4.
What are the key properties of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane has a molecular weight of 318.89 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane is sourced from PubChem (CID 161337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).