2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol

C17H17NO4 — CID 135787703

IUPAC2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C17H17NO4/c1-2-7-20-14-5-3-12(15(19)9-14)10-18-13-4-6-16-17(8-13)22-11-21-16/h3-6,8-10,19H,2,7,11H2,1H3/b18-10+
InChIKeyJKQBBASAKOOGEU-VCHYOVAHSA-N
MW299.33 g/mol
LogP3.66
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol

2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol (PubChem CID 135787703) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol
PubChem CID135787703
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C17H17NO4/c1-2-7-20-14-5-3-12(15(19)9-14)10-18-13-4-6-16-17(8-13)22-11-21-16/h3-6,8-10,19H,2,7,11H2,1H3/b18-10+
InChIKeyJKQBBASAKOOGEU-VCHYOVAHSA-N
XLogP3.66
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
2-[(4-ethylphenyl)iminomethyl]-5-propoxyphenol
CID 135699896
2-[(3-fluoro-4-methylphenyl)iminomethyl]-5-propoxyphenol
CID 135720913
2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
CID 2352957
5-propoxy-2-[(4-propylphenyl)iminomethyl]phenol
CID 137158267
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-nitrophenyl)iminomethyl]-5-propoxyphenol
CID 135609186
5-butoxy-2-[(4-iodophenyl)iminomethyl]phenol
CID 136903559
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol?
The IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol (CID 135787703) is 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol is CCCOc1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol?
The InChIKey is JKQBBASAKOOGEU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-7-20-14-5-3-12(15(19)9-14)10-18-13-4-6-16-17(8-13)22-11-21-16/h3-6,8-10,19H,2,7,11H2,1H3/b18-10+.
What are the key properties of 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol?
2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol has a molecular weight of 299.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yliminomethyl)-5-propoxyphenol is sourced from PubChem (CID 135787703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).