methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H26N2O6 — CID 42981467

IUPACmethyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CO/N=C/c2ccc(OCc3ccccc3)c(OC)c2)c1C
InChIInChI=1S/C25H26N2O6/c1-16-23(25(29)31-4)17(2)27-24(16)20(28)15-33-26-13-19-10-11-21(22(12-19)30-3)32-14-18-8-6-5-7-9-18/h5-13,27H,14-15H2,1-4H3/b26-13+
InChIKeyQQHPQNNXBPXSRR-LGJNPRDNSA-N
MW450.49 g/mol
LogP4.24
Rot. Bonds10

About methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42981467) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42981467
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namemethyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CO/N=C/c2ccc(OCc3ccccc3)c(OC)c2)c1C
InChIInChI=1S/C25H26N2O6/c1-16-23(25(29)31-4)17(2)27-24(16)20(28)15-33-26-13-19-10-11-21(22(12-19)30-3)32-14-18-8-6-5-7-9-18/h5-13,27H,14-15H2,1-4H3/b26-13+
InChIKeyQQHPQNNXBPXSRR-LGJNPRDNSA-N
XLogP4.24
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 3894304
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 46698013
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 24607111
N-[4-(difluoromethoxy)phenyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 6893064
methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26216165
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526129
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
(Z)-N-[(2-fluorophenyl)methoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 7669404
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(4-morpholin-4-ylphenyl)acetamide
CID 42971257

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42981467) is methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CO/N=C/c2ccc(OCc3ccccc3)c(OC)c2)c1C.
What is the InChIKey of methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QQHPQNNXBPXSRR-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-16-23(25(29)31-4)17(2)27-24(16)20(28)15-33-26-13-19-10-11-21(22(12-19)30-3)32-14-18-8-6-5-7-9-18/h5-13,27H,14-15H2,1-4H3/b26-13+.
What are the key properties of methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42981467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).