2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene

C58H51N5O3 — CID 161456801

IUPAC2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
SMILESC=Cc1ccc(C)cc1.C=Cc1ccc(OC)cc1.C=Cc1ccccc1.COC(=O)/C(C#N)=C/c1ccccc1.Cc1ccc(C=C(C#N)C#N)cc1.N#CC(C#N)=Cc1ccccc1
InChIInChI=1S/C11H8N2.C11H9NO2.C10H6N2.C9H10O.C9H10.C8H8/c1-9-2-4-10(5-3-9)6-11(7-12)8-13;1-14-11(13)10(8-12)7-9-5-3-2-4-6-9;11-7-10(8-12)6-9-4-2-1-3-5-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8/h2-6H,1H3;2-7H,1H3;1-6H;3-7H,1H2,2H3;3-7H,1H2,2H3;2-7H,1H2/b;10-7+;;;;
InChIKeyWBGKKWNGNGNFSN-OGCILFTESA-N
MW866.08 g/mol
LogP13.62
Rot. Bonds8

About 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene

2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene (PubChem CID 161456801) has the molecular formula C58H51N5O3 and a molecular weight of 866.08 g/mol. Its IUPAC name is 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene.

Molecular Properties

Compound Name2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
PubChem CID161456801
Molecular FormulaC58H51N5O3
Molecular Weight866.08 g/mol
Exact Mass865.40
IUPAC Name2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
SMILESC=Cc1ccc(C)cc1.C=Cc1ccc(OC)cc1.C=Cc1ccccc1.COC(=O)/C(C#N)=C/c1ccccc1.Cc1ccc(C=C(C#N)C#N)cc1.N#CC(C#N)=Cc1ccccc1
InChIInChI=1S/C11H8N2.C11H9NO2.C10H6N2.C9H10O.C9H10.C8H8/c1-9-2-4-10(5-3-9)6-11(7-12)8-13;1-14-11(13)10(8-12)7-9-5-3-2-4-6-9;11-7-10(8-12)6-9-4-2-1-3-5-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8/h2-6H,1H3;2-7H,1H3;1-6H;3-7H,1H2,2H3;3-7H,1H2,2H3;2-7H,1H2/b;10-7+;;;;
InChIKeyWBGKKWNGNGNFSN-OGCILFTESA-N
XLogP13.62
TPSA154.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142

Frequently Asked Questions

What is the IUPAC name of 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene?
The IUPAC name of 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) is 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene.
What is the SMILES notation for 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene?
The canonical SMILES for 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene is C=Cc1ccc(C)cc1.C=Cc1ccc(OC)cc1.C=Cc1ccccc1.COC(=O)/C(C#N)=C/c1ccccc1.Cc1ccc(C=C(C#N)C#N)cc1.N#CC(C#N)=Cc1ccccc1.
What is the InChIKey of 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene?
The InChIKey is WBGKKWNGNGNFSN-OGCILFTESA-N. The full InChI is InChI=1S/C11H8N2.C11H9NO2.C10H6N2.C9H10O.C9H10.C8H8/c1-9-2-4-10(5-3-9)6-11(7-12)8-13;1-14-11(13)10(8-12)7-9-5-3-2-4-6-9;11-7-10(8-12)6-9-4-2-1-3-5-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8/h2-6H,1H3;2-7H,1H3;1-6H;3-7H,1H2,2H3;3-7H,1H2,2H3;2-7H,1H2/b;10-7+;;;;.
What are the key properties of 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene?
2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene has a molecular weight of 866.08 g/mol, XLogP of 13.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene is sourced from PubChem (CID 161456801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).