2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C35H37N3O3 — CID 102342317

IUPAC2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCN(C)/C=C/C1=C/C(=C(\C#N)C(=O)OCCOc2ccc(N(c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1
InChIInChI=1S/C35H37N3O3/c1-35(2)24-27(19-20-37(3)4)23-28(25-35)33(26-36)34(39)41-22-21-40-32-17-15-31(16-18-32)38(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-20,23H,21-22,24-25H2,1-4H3/b20-19+,33-28-
InChIKeySDNSGUYDFGBNPZ-SCECQGMGSA-N
MW547.70 g/mol
LogP7.72
Rot. Bonds10

About 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 102342317) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID102342317
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCN(C)/C=C/C1=C/C(=C(\C#N)C(=O)OCCOc2ccc(N(c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1
InChIInChI=1S/C35H37N3O3/c1-35(2)24-27(19-20-37(3)4)23-28(25-35)33(26-36)34(39)41-22-21-40-32-17-15-31(16-18-32)38(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-20,23H,21-22,24-25H2,1-4H3/b20-19+,33-28-
InChIKeySDNSGUYDFGBNPZ-SCECQGMGSA-N
XLogP7.72
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate with MolForge

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Related Compounds

2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate
CID 59211403
2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
CID 102587627
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122578
2-phenoxyethyl 2-oxobutanoate
CID 71400908
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate
CID 89309176
2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 58390591
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 102342317) is 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CN(C)/C=C/C1=C/C(=C(\C#N)C(=O)OCCOc2ccc(N(c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.
What is the InChIKey of 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is SDNSGUYDFGBNPZ-SCECQGMGSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-35(2)24-27(19-20-37(3)4)23-28(25-35)33(26-36)34(39)41-22-21-40-32-17-15-31(16-18-32)38(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-20,23H,21-22,24-25H2,1-4H3/b20-19+,33-28-.
What are the key properties of 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 547.70 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 102342317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).