N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine

C20H23NO4 — CID 2852790

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(OC)cc1/C=N/CC1OCCc2ccccc21
InChIInChI=1S/C20H23NO4/c1-22-17-11-19(24-3)18(23-2)10-15(17)12-21-13-20-16-7-5-4-6-14(16)8-9-25-20/h4-7,10-12,20H,8-9,13H2,1-3H3/b21-12+
InChIKeyIQKQNFKKKWZNTI-CIAFOILYSA-N
MW341.41 g/mol
LogP3.45
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine (PubChem CID 2852790) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine
PubChem CID2852790
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(OC)cc1/C=N/CC1OCCc2ccccc21
InChIInChI=1S/C20H23NO4/c1-22-17-11-19(24-3)18(23-2)10-15(17)12-21-13-20-16-7-5-4-6-14(16)8-9-25-20/h4-7,10-12,20H,8-9,13H2,1-3H3/b21-12+
InChIKeyIQKQNFKKKWZNTI-CIAFOILYSA-N
XLogP3.45
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine (CID 2852790) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine is COc1cc(OC)c(OC)cc1/C=N/CC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine?
The InChIKey is IQKQNFKKKWZNTI-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-22-17-11-19(24-3)18(23-2)10-15(17)12-21-13-20-16-7-5-4-6-14(16)8-9-25-20/h4-7,10-12,20H,8-9,13H2,1-3H3/b21-12+.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine has a molecular weight of 341.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 2852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).