2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile

C42H31N3O4S — CID 129233887

IUPAC2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile
SMILESCOc1ccc(/C(=C(\c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCN3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C42H31N3O4S/c1-48-35-18-14-32(15-19-35)42(33-16-20-36(21-17-33)49-25-6-24-45-38(46)22-23-39(45)47)41(29-7-3-2-4-8-29)31-12-10-30(11-13-31)40(34(27-43)28-44)37-9-5-26-50-37/h2-5,7-23,26H,6,24-25H2,1H3/b42-41-
InChIKeyAAHRYHQNLQCGDO-DYFOJMMBSA-N
MW673.79 g/mol
LogP8.31
Rot. Bonds12

About 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile

2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile (PubChem CID 129233887) has the molecular formula C42H31N3O4S and a molecular weight of 673.79 g/mol. Its IUPAC name is 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile
PubChem CID129233887
Molecular FormulaC42H31N3O4S
Molecular Weight673.79 g/mol
Exact Mass673.20
IUPAC Name2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile
SMILESCOc1ccc(/C(=C(\c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCN3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C42H31N3O4S/c1-48-35-18-14-32(15-19-35)42(33-16-20-36(21-17-33)49-25-6-24-45-38(46)22-23-39(45)47)41(29-7-3-2-4-8-29)31-12-10-30(11-13-31)40(34(27-43)28-44)37-9-5-26-50-37/h2-5,7-23,26H,6,24-25H2,1H3/b42-41-
InChIKeyAAHRYHQNLQCGDO-DYFOJMMBSA-N
XLogP8.31
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate
CID 123297940
(E)-3-[4-[2-[4-(3-aminopropoxy)phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-3-[4-[2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-3-thiophen-2-ylprop-2-enenitrile;(E)-2-isocyano-3-[4-[2-(4-methoxyphenyl)-1-phenyl-2-[4-(piperidin-4-ylmethoxy)phenyl]ethenyl]phenyl]-3-thiophen-2-ylprop-2-enenitrile;bis(2,2,2-trifluoroacetic acid)
CID 159751558
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
CID 67587668
1-[2-(4-acetylphenoxy)ethyl]pyrrole-2,5-dione
CID 139985290
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
N-[4-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8935656

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile (CID 129233887) is 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile is COc1ccc(/C(=C(\c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCN3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile?
The InChIKey is AAHRYHQNLQCGDO-DYFOJMMBSA-N. The full InChI is InChI=1S/C42H31N3O4S/c1-48-35-18-14-32(15-19-35)42(33-16-20-36(21-17-33)49-25-6-24-45-38(46)22-23-39(45)47)41(29-7-3-2-4-8-29)31-12-10-30(11-13-31)40(34(27-43)28-44)37-9-5-26-50-37/h2-5,7-23,26H,6,24-25H2,1H3/b42-41-.
What are the key properties of 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile?
2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile has a molecular weight of 673.79 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile is sourced from PubChem (CID 129233887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).