tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate

C26H27NO4S — CID 174506700

IUPACtert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate
SMILESC=CC(c1cccc(-c2ccccc2)c1)S(=O)(=O)n1ccc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H27NO4S/c1-5-24(23-13-9-12-22(18-23)21-10-7-6-8-11-21)32(29,30)27-17-16-20(19-27)14-15-25(28)31-26(2,3)4/h5-19,24H,1H2,2-4H3/b15-14+
InChIKeyCMBNKNYEAGPRDU-CCEZHUSRSA-N
MW449.57 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate

tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate (PubChem CID 174506700) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate
PubChem CID174506700
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Nametert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate
SMILESC=CC(c1cccc(-c2ccccc2)c1)S(=O)(=O)n1ccc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H27NO4S/c1-5-24(23-13-9-12-22(18-23)21-10-7-6-8-11-21)32(29,30)27-17-16-20(19-27)14-15-25(28)31-26(2,3)4/h5-19,24H,1H2,2-4H3/b15-14+
InChIKeyCMBNKNYEAGPRDU-CCEZHUSRSA-N
XLogP5.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
CID 141281969
ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
CID 141281972
ethyl (E)-3-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
CID 141282010
methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate
CID 10786089
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457
ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 102188686
ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 10503600
ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 10812692
methyl (E)-4-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate
CID 19711371
methyl (E)-2-methyl-3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 19711382
Ethyl 3-[3-[3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 53658461
Methyl 4-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]but-2-enoate
CID 53784710

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate (CID 174506700) is tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate is C=CC(c1cccc(-c2ccccc2)c1)S(=O)(=O)n1ccc(/C=C/C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate?
The InChIKey is CMBNKNYEAGPRDU-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-5-24(23-13-9-12-22(18-23)21-10-7-6-8-11-21)32(29,30)27-17-16-20(19-27)14-15-25(28)31-26(2,3)4/h5-19,24H,1H2,2-4H3/b15-14+.
What are the key properties of tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate?
tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate has a molecular weight of 449.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-[1-(3-phenylphenyl)prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 174506700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).