1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine

C28H27ClN2O2 — CID 71959675

IUPAC1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
SMILESCOc1cccc(-c2cc(C(C)=NOCc3cccc(C)c3)c(C)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C28H27ClN2O2/c1-19-8-5-9-22(14-19)18-33-30-20(2)27-17-28(23-10-6-13-26(15-23)32-4)31(21(27)3)25-12-7-11-24(29)16-25/h5-17H,18H2,1-4H3
InChIKeyMSUSAFXMVVZXDZ-UHFFFAOYSA-N
MW458.99 g/mol
LogP7.36
Rot. Bonds7

About 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine

1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine (PubChem CID 71959675) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
PubChem CID71959675
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
SMILESCOc1cccc(-c2cc(C(C)=NOCc3cccc(C)c3)c(C)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C28H27ClN2O2/c1-19-8-5-9-22(14-19)18-33-30-20(2)27-17-28(23-10-6-13-26(15-23)32-4)31(21(27)3)25-12-7-11-24(29)16-25/h5-17H,18H2,1-4H3
InChIKeyMSUSAFXMVVZXDZ-UHFFFAOYSA-N
XLogP7.36
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
(Z)-1-[5-(3-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796548
(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
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
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
CID 71959052
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine (CID 71959675) is 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine is COc1cccc(-c2cc(C(C)=NOCc3cccc(C)c3)c(C)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The InChIKey is MSUSAFXMVVZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-19-8-5-9-22(14-19)18-33-30-20(2)27-17-28(23-10-6-13-26(15-23)32-4)31(21(27)3)25-12-7-11-24(29)16-25/h5-17H,18H2,1-4H3.
What are the key properties of 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine has a molecular weight of 458.99 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine is sourced from PubChem (CID 71959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).