ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H24N2O7 — CID 2470803

IUPACethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C
InChIInChI=1S/C23H24N2O7/c1-5-30-23(28)21-14(2)22(25-15(21)3)17(26)13-32-20(27)9-7-16-6-8-18(31-11-10-24)19(12-16)29-4/h6-9,12,25H,5,11,13H2,1-4H3/b9-7+
InChIKeyAOLBZWHJOIRBJL-VQHVLOKHSA-N
MW440.45 g/mol
LogP3.16
Rot. Bonds10

About ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2470803) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2470803
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Nameethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C
InChIInChI=1S/C23H24N2O7/c1-5-30-23(28)21-14(2)22(25-15(21)3)17(26)13-32-20(27)9-7-16-6-8-18(31-11-10-24)19(12-16)29-4/h6-9,12,25H,5,11,13H2,1-4H3/b9-7+
InChIKeyAOLBZWHJOIRBJL-VQHVLOKHSA-N
XLogP3.16
TPSA127.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,12S)-10-[(E)-3-[4-methoxy-3-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10720353
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2429118
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 5160797
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone
CID 2112925
ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126621
ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2161148
ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2387764
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 2405889
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2416086
ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2418021
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2470803) is ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C.
What is the InChIKey of ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AOLBZWHJOIRBJL-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-5-30-23(28)21-14(2)22(25-15(21)3)17(26)13-32-20(27)9-7-16-6-8-18(31-11-10-24)19(12-16)29-4/h6-9,12,25H,5,11,13H2,1-4H3/b9-7+.
What are the key properties of ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2470803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).