2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

C34H25N3O — CID 101254090

IUPAC2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCc1cc2c(cc1C)C(=C(C#N)C#N)C=C(/C=C/c1ccc(N(c3ccccc3)c3ccccc3)cc1)O2
InChIInChI=1S/C34H25N3O/c1-24-19-33-32(27(22-35)23-36)21-31(38-34(33)20-25(24)2)18-15-26-13-16-30(17-14-26)37(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-21H,1-2H3/b18-15+
InChIKeyCMSXJNBDRDJFKQ-OBGWFSINSA-N
MW491.59 g/mol
LogP8.56
Rot. Bonds5

About 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (PubChem CID 101254090) has the molecular formula C34H25N3O and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
PubChem CID101254090
Molecular FormulaC34H25N3O
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCc1cc2c(cc1C)C(=C(C#N)C#N)C=C(/C=C/c1ccc(N(c3ccccc3)c3ccccc3)cc1)O2
InChIInChI=1S/C34H25N3O/c1-24-19-33-32(27(22-35)23-36)21-31(38-34(33)20-25(24)2)18-15-26-13-16-30(17-14-26)37(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-21H,1-2H3/b18-15+
InChIKeyCMSXJNBDRDJFKQ-OBGWFSINSA-N
XLogP8.56
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
CID 158798686
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile
CID 140728740
2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(3,7-ditert-butylnaphthalen-1-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 102485589
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (CID 101254090) is 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is Cc1cc2c(cc1C)C(=C(C#N)C#N)C=C(/C=C/c1ccc(N(c3ccccc3)c3ccccc3)cc1)O2.
What is the InChIKey of 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The InChIKey is CMSXJNBDRDJFKQ-OBGWFSINSA-N. The full InChI is InChI=1S/C34H25N3O/c1-24-19-33-32(27(22-35)23-36)21-31(38-34(33)20-25(24)2)18-15-26-13-16-30(17-14-26)37(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-21H,1-2H3/b18-15+.
What are the key properties of 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile has a molecular weight of 491.59 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 101254090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).