1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine

C29H30N2O3 — CID 71959052

IUPAC1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(C)=NOCc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C29H30N2O3/c1-5-33-26-16-14-25(15-17-26)31-22(3)28(19-29(31)24-11-7-6-8-12-24)21(2)30-34-20-23-10-9-13-27(18-23)32-4/h6-19H,5,20H2,1-4H3
InChIKeyFUVWLZGVVWHJQI-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.80
Rot. Bonds9

About 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine

1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine (PubChem CID 71959052) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
PubChem CID71959052
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(C)=NOCc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C29H30N2O3/c1-5-33-26-16-14-25(15-17-26)31-22(3)28(19-29(31)24-11-7-6-8-12-24)21(2)30-34-20-23-10-9-13-27(18-23)32-4/h6-19H,5,20H2,1-4H3
InChIKeyFUVWLZGVVWHJQI-UHFFFAOYSA-N
XLogP6.80
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548
N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
CID 71959665
methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
CID 93116586
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
CID 93116599
ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
CID 7202178

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine (CID 71959052) is 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine is CCOc1ccc(-n2c(-c3ccccc3)cc(C(C)=NOCc3cccc(OC)c3)c2C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine?
The InChIKey is FUVWLZGVVWHJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-33-26-16-14-25(15-17-26)31-22(3)28(19-29(31)24-11-7-6-8-12-24)21(2)30-34-20-23-10-9-13-27(18-23)32-4/h6-19H,5,20H2,1-4H3.
What are the key properties of 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine?
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine has a molecular weight of 454.57 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine is sourced from PubChem (CID 71959052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).