methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C20H24N2O6 — CID 137308073

IUPACmethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=C(C)c1c(C(=O)OC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H24N2O6/c1-11(2)15-16(13(10-21-28-7)22-17(15)20(23)27-6)12-8-9-14(24-3)19(26-5)18(12)25-4/h8-10,22H,1H2,2-7H3/b21-10+
InChIKeyDXODZBBWQJCJBU-UFFVCSGVSA-N
MW388.42 g/mol
LogP3.51
Rot. Bonds8

About methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 137308073) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID137308073
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=C(C)c1c(C(=O)OC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H24N2O6/c1-11(2)15-16(13(10-21-28-7)22-17(15)20(23)27-6)12-8-9-14(24-3)19(26-5)18(12)25-4/h8-10,22H,1H2,2-7H3/b21-10+
InChIKeyDXODZBBWQJCJBU-UFFVCSGVSA-N
XLogP3.51
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.51
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-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 137060322
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794
methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 96830063
ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 144808510

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 137308073) is methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is C=C(C)c1c(C(=O)OC)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is DXODZBBWQJCJBU-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(2)15-16(13(10-21-28-7)22-17(15)20(23)27-6)12-8-9-14(24-3)19(26-5)18(12)25-4/h8-10,22H,1H2,2-7H3/b21-10+.
What are the key properties of methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).