methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate

C26H24O3S — CID 102390391

IUPACmethyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
SMILESCOC(=O)C(=C/c1ccccc1)/C(=C\c1ccc(OC)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C26H24O3S/c1-19-9-15-23(16-10-19)30-25(18-21-11-13-22(28-2)14-12-21)24(26(27)29-3)17-20-7-5-4-6-8-20/h4-18H,1-3H3/b24-17+,25-18+
InChIKeyHLGBXFCHGWAEDN-WZGDJCGDSA-N
MW416.54 g/mol
LogP6.39
Rot. Bonds7

About methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate

methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate (PubChem CID 102390391) has the molecular formula C26H24O3S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
PubChem CID102390391
Molecular FormulaC26H24O3S
Molecular Weight416.54 g/mol
Exact Mass416.14
IUPAC Namemethyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
SMILESCOC(=O)C(=C/c1ccccc1)/C(=C\c1ccc(OC)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C26H24O3S/c1-19-9-15-23(16-10-19)30-25(18-21-11-13-22(28-2)14-12-21)24(26(27)29-3)17-20-7-5-4-6-8-20/h4-18H,1-3H3/b24-17+,25-18+
InChIKeyHLGBXFCHGWAEDN-WZGDJCGDSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
CID 161456801
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 10689320
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044

Frequently Asked Questions

What is the IUPAC name of methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate?
The IUPAC name of methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate (CID 102390391) is methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate.
What is the SMILES notation for methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate?
The canonical SMILES for methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate is COC(=O)C(=C/c1ccccc1)/C(=C\c1ccc(OC)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate?
The InChIKey is HLGBXFCHGWAEDN-WZGDJCGDSA-N. The full InChI is InChI=1S/C26H24O3S/c1-19-9-15-23(16-10-19)30-25(18-21-11-13-22(28-2)14-12-21)24(26(27)29-3)17-20-7-5-4-6-8-20/h4-18H,1-3H3/b24-17+,25-18+.
What are the key properties of methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate?
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate has a molecular weight of 416.54 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate is sourced from PubChem (CID 102390391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).