[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate

C21H21NO6S — CID 101435766

IUPAC[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CCC(C(=O)OC/C=C/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-3-5-20(29(26,27)19-13-7-16(2)8-14-19)21(23)28-15-4-6-17-9-11-18(12-10-17)22(24)25/h3-4,6-14,20H,1,5,15H2,2H3/b6-4+
InChIKeyPLNGFBZGQHQWAN-GQCTYLIASA-N
MW415.47 g/mol
LogP3.88
Rot. Bonds9

About [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate

[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 101435766) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Name[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID101435766
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CCC(C(=O)OC/C=C/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-3-5-20(29(26,27)19-13-7-16(2)8-14-19)21(23)28-15-4-6-17-9-11-18(12-10-17)22(24)25/h3-4,6-14,20H,1,5,15H2,2H3/b6-4+
InChIKeyPLNGFBZGQHQWAN-GQCTYLIASA-N
XLogP3.88
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate (CID 101435766) is [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate is C=CCC(C(=O)OC/C=C/c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is PLNGFBZGQHQWAN-GQCTYLIASA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-5-20(29(26,27)19-13-7-16(2)8-14-19)21(23)28-15-4-6-17-9-11-18(12-10-17)22(24)25/h3-4,6-14,20H,1,5,15H2,2H3/b6-4+.
What are the key properties of [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate?
[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 415.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 101435766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).