tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate

C21H25NO5 — CID 68634638

IUPACtert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(OC)cc2)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-6-26-19(23)12-7-15-13-18(16-8-10-17(25-5)11-9-16)22(14-15)20(24)27-21(2,3)4/h7-14H,6H2,1-5H3/b12-7+
InChIKeyHJORYEWSGULSHI-KPKJPENVSA-N
MW371.43 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate

tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate (PubChem CID 68634638) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate
PubChem CID68634638
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(OC)cc2)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-6-26-19(23)12-7-15-13-18(16-8-10-17(25-5)11-9-16)22(14-15)20(24)27-21(2,3)4/h7-14H,6H2,1-5H3/b12-7+
InChIKeyHJORYEWSGULSHI-KPKJPENVSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 86646208
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
CID 22557635
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate (CID 68634638) is tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate is CCOC(=O)/C=C/c1cc(-c2ccc(OC)cc2)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The InChIKey is HJORYEWSGULSHI-KPKJPENVSA-N. The full InChI is InChI=1S/C21H25NO5/c1-6-26-19(23)12-7-15-13-18(16-8-10-17(25-5)11-9-16)22(14-15)20(24)27-21(2,3)4/h7-14H,6H2,1-5H3/b12-7+.
What are the key properties of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 68634638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).