2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine

C24H19NO5 — CID 1414369

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine
SMILESCOc1cc(/N=c2\cc(-c3ccc4c(c3)OCO4)oc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H19NO5/c1-26-17-10-16(11-18(12-17)27-2)25-20-13-23(30-21-6-4-3-5-19(20)21)15-7-8-22-24(9-15)29-14-28-22/h3-13H,14H2,1-2H3/b25-20+
InChIKeyPKPWFKWZZAFEJN-LKUDQCMESA-N
MW401.42 g/mol
LogP5.08
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine

2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine (PubChem CID 1414369) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine
PubChem CID1414369
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine
SMILESCOc1cc(/N=c2\cc(-c3ccc4c(c3)OCO4)oc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H19NO5/c1-26-17-10-16(11-18(12-17)27-2)25-20-13-23(30-21-6-4-3-5-19(20)21)15-7-8-22-24(9-15)29-14-28-22/h3-13H,14H2,1-2H3/b25-20+
InChIKeyPKPWFKWZZAFEJN-LKUDQCMESA-N
XLogP5.08
TPSA62.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine (CID 1414369) is 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine is COc1cc(/N=c2\cc(-c3ccc4c(c3)OCO4)oc3ccccc23)cc(OC)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine?
The InChIKey is PKPWFKWZZAFEJN-LKUDQCMESA-N. The full InChI is InChI=1S/C24H19NO5/c1-26-17-10-16(11-18(12-17)27-2)25-20-13-23(30-21-6-4-3-5-19(20)21)15-7-8-22-24(9-15)29-14-28-22/h3-13H,14H2,1-2H3/b25-20+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine?
2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine has a molecular weight of 401.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)chromen-4-imine is sourced from PubChem (CID 1414369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).