2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol

C22H26ClNO2 — CID 137211482

IUPAC2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
SMILESC=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C22H26ClNO2/c1-5-6-7-12-26-19-10-8-18(9-11-19)24-15-16-13-17(23)14-20(21(16)25)22(2,3)4/h5,8-11,13-15,25H,1,6-7,12H2,2-4H3/b24-15+
InChIKeyVYVNHRLGYHYYCW-BUVRLJJBSA-N
MW371.91 g/mol
LogP6.44
Rot. Bonds7

About 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol

2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol (PubChem CID 137211482) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
PubChem CID137211482
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
SMILESC=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C22H26ClNO2/c1-5-6-7-12-26-19-10-8-18(9-11-19)24-15-16-13-17(23)14-20(21(16)25)22(2,3)4/h5,8-11,13-15,25H,1,6-7,12H2,2-4H3/b24-15+
InChIKeyVYVNHRLGYHYYCW-BUVRLJJBSA-N
XLogP6.44
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol?
The IUPAC name of 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol (CID 137211482) is 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol is C=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)C)c2O)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol?
The InChIKey is VYVNHRLGYHYYCW-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-5-6-7-12-26-19-10-8-18(9-11-19)24-15-16-13-17(23)14-20(21(16)25)22(2,3)4/h5,8-11,13-15,25H,1,6-7,12H2,2-4H3/b24-15+.
What are the key properties of 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol?
2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol has a molecular weight of 371.91 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 137211482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).