[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate

C28H28O5S — CID 101435769

IUPAC[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CC(c1ccc(OC)cc1)C(C(=O)OC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28O5S/c1-4-26(23-14-16-24(32-3)17-15-23)27(34(30,31)25-18-12-21(2)13-19-25)28(29)33-20-8-11-22-9-6-5-7-10-22/h4-19,26-27H,1,20H2,2-3H3/b11-8+
InChIKeyDAXWZEICQTYXFC-DHZHZOJOSA-N
MW476.59 g/mol
LogP5.37
Rot. Bonds10

About [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate

[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 101435769) has the molecular formula C28H28O5S and a molecular weight of 476.59 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID101435769
Molecular FormulaC28H28O5S
Molecular Weight476.59 g/mol
Exact Mass476.17
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=CC(c1ccc(OC)cc1)C(C(=O)OC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28O5S/c1-4-26(23-14-16-24(32-3)17-15-23)27(34(30,31)25-18-12-21(2)13-19-25)28(29)33-20-8-11-22-9-6-5-7-10-22/h4-19,26-27H,1,20H2,2-3H3/b11-8+
InChIKeyDAXWZEICQTYXFC-DHZHZOJOSA-N
XLogP5.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2,2-diphenylacetate
CID 101380473
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
CID 101464221
1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102473262
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2-(4-methylanilino)acetate
CID 164678564
2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57005653

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate (CID 101435769) is [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate is C=CC(c1ccc(OC)cc1)C(C(=O)OC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is DAXWZEICQTYXFC-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H28O5S/c1-4-26(23-14-16-24(32-3)17-15-23)27(34(30,31)25-18-12-21(2)13-19-25)28(29)33-20-8-11-22-9-6-5-7-10-22/h4-19,26-27H,1,20H2,2-3H3/b11-8+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 476.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 101435769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).