2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol

C17H16ClNO2 — CID 4267363

IUPAC2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol
SMILESC=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)c(O)c1
InChIInChI=1S/C17H16ClNO2/c1-3-8-21-15-7-5-13(17(20)10-15)11-19-14-6-4-12(2)16(18)9-14/h3-7,9-11,20H,1,8H2,2H3/b19-11+
InChIKeyZGEZZTUQOXBICE-YBFXNURJSA-N
MW301.77 g/mol
LogP4.67
Rot. Bonds5

About 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol

2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol (PubChem CID 4267363) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol
PubChem CID4267363
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol
SMILESC=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)c(O)c1
InChIInChI=1S/C17H16ClNO2/c1-3-8-21-15-7-5-13(17(20)10-15)11-19-14-6-4-12(2)16(18)9-14/h3-7,9-11,20H,1,8H2,2H3/b19-11+
InChIKeyZGEZZTUQOXBICE-YBFXNURJSA-N
XLogP4.67
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol (CID 4267363) is 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol is C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)c(O)c1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol?
The InChIKey is ZGEZZTUQOXBICE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-3-8-21-15-7-5-13(17(20)10-15)11-19-14-6-4-12(2)16(18)9-14/h3-7,9-11,20H,1,8H2,2H3/b19-11+.
What are the key properties of 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol?
2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol has a molecular weight of 301.77 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)iminomethyl]-5-prop-2-enoxyphenol is sourced from PubChem (CID 4267363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).