N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine

C28H26N2O4 — CID 71959665

IUPACN-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
SMILESCOc1cccc(-c2cc(C(C)=NOCc3ccc4c(c3)OCO4)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C28H26N2O4/c1-19(29-34-17-21-12-13-27-28(14-21)33-18-32-27)25-16-26(22-8-7-11-24(15-22)31-3)30(20(25)2)23-9-5-4-6-10-23/h4-16H,17-18H2,1-3H3
InChIKeyHRGFBKBAALVDKO-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.13
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine

N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine (PubChem CID 71959665) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
PubChem CID71959665
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
SMILESCOc1cccc(-c2cc(C(C)=NOCc3ccc4c(c3)OCO4)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C28H26N2O4/c1-19(29-34-17-21-12-13-27-28(14-21)33-18-32-27)25-16-26(22-8-7-11-24(15-22)31-3)30(20(25)2)23-9-5-4-6-10-23/h4-16H,17-18H2,1-3H3
InChIKeyHRGFBKBAALVDKO-UHFFFAOYSA-N
XLogP6.13
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566
(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
CID 93116586
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
(Z)-1-[5-(3-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796548
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 42785674
2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 42796622
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine (CID 71959665) is N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine is COc1cccc(-c2cc(C(C)=NOCc3ccc4c(c3)OCO4)c(C)n2-c2ccccc2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine?
The InChIKey is HRGFBKBAALVDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-19(29-34-17-21-12-13-27-28(14-21)33-18-32-27)25-16-26(22-8-7-11-24(15-22)31-3)30(20(25)2)23-9-5-4-6-10-23/h4-16H,17-18H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine?
N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine has a molecular weight of 454.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine is sourced from PubChem (CID 71959665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).