1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate

C50H54N2O13 — CID 68721467

IUPAC1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC.C=C(C)C(=O)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H29NO7.C24H25NO6/c1-17(2)26(28)34-18(3)32-11-12-33-23-9-7-19(14-24(23)30-5)13-21(16-27)20-8-10-22(29-4)25(15-20)31-6;1-16(2)24(26)31-11-10-30-21-8-6-17(13-22(21)28-4)12-19(15-25)18-7-9-20(27-3)23(14-18)29-5/h7-10,13-15,18H,1,11-12H2,2-6H3;6-9,12-14H,1,10-11H2,2-5H3
InChIKeyRHXFCCFIWFGJMT-UHFFFAOYSA-N
MW890.98 g/mol
LogP8.91
Rot. Bonds22

About 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate

1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 68721467) has the molecular formula C50H54N2O13 and a molecular weight of 890.98 g/mol. Its IUPAC name is 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID68721467
Molecular FormulaC50H54N2O13
Molecular Weight890.98 g/mol
Exact Mass890.36
IUPAC Name1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC.C=C(C)C(=O)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H29NO7.C24H25NO6/c1-17(2)26(28)34-18(3)32-11-12-33-23-9-7-19(14-24(23)30-5)13-21(16-27)20-8-10-22(29-4)25(15-20)31-6;1-16(2)24(26)31-11-10-30-21-8-6-17(13-22(21)28-4)12-19(15-25)18-7-9-20(27-3)23(14-18)29-5/h7-10,13-15,18H,1,11-12H2,2-6H3;6-9,12-14H,1,10-11H2,2-5H3
InChIKeyRHXFCCFIWFGJMT-UHFFFAOYSA-N
XLogP8.91
TPSA183.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.98
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate 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

6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
CID 91526072
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
2-[4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-2-methoxyphenoxy]acetamide
CID 955026
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate (CID 68721467) is 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC.C=C(C)C(=O)OCCOc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is RHXFCCFIWFGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7.C24H25NO6/c1-17(2)26(28)34-18(3)32-11-12-33-23-9-7-19(14-24(23)30-5)13-21(16-27)20-8-10-22(29-4)25(15-20)31-6;1-16(2)24(26)31-11-10-30-21-8-6-17(13-22(21)28-4)12-19(15-25)18-7-9-20(27-3)23(14-18)29-5/h7-10,13-15,18H,1,11-12H2,2-6H3;6-9,12-14H,1,10-11H2,2-5H3.
What are the key properties of 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate?
1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 890.98 g/mol, XLogP of 8.91, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 68721467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).