methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate

C30H30N2O5 — CID 93116586

IUPACmethyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C(\C)c2cc(-c3cccc(OC)c3)n(-c3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C30H30N2O5/c1-20(31-37-19-22-9-11-23(12-10-22)30(33)36-5)28-18-29(24-7-6-8-27(17-24)35-4)32(21(28)2)25-13-15-26(34-3)16-14-25/h6-18H,19H2,1-5H3/b31-20+
InChIKeyGAPNAAGFAKPMKF-AJBULDERSA-N
MW498.58 g/mol
LogP6.20
Rot. Bonds9

About methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate

methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate (PubChem CID 93116586) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
PubChem CID93116586
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Namemethyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C(\C)c2cc(-c3cccc(OC)c3)n(-c3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C30H30N2O5/c1-20(31-37-19-22-9-11-23(12-10-22)30(33)36-5)28-18-29(24-7-6-8-27(17-24)35-4)32(21(28)2)25-13-15-26(34-3)16-14-25/h6-18H,19H2,1-5H3/b31-20+
InChIKeyGAPNAAGFAKPMKF-AJBULDERSA-N
XLogP6.20
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
CID 71959052
(Z)-1-[5-(3-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796548
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
CID 71959665
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate (CID 93116586) is methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C(\C)c2cc(-c3cccc(OC)c3)n(-c3ccc(OC)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate?
The InChIKey is GAPNAAGFAKPMKF-AJBULDERSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20(31-37-19-22-9-11-23(12-10-22)30(33)36-5)28-18-29(24-7-6-8-27(17-24)35-4)32(21(28)2)25-13-15-26(34-3)16-14-25/h6-18H,19H2,1-5H3/b31-20+.
What are the key properties of methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate?
methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate has a molecular weight of 498.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 93116586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).