[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate

C28H29NO4 — CID 39113804

IUPAC[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1OC
InChIInChI=1S/C28H29NO4/c1-31-25-8-5-22(13-26(25)32-2)23(17-29)12-18-3-6-24(7-4-18)33-27(30)28-14-19-9-20(15-28)11-21(10-19)16-28/h3-8,12-13,19-21H,9-11,14-16H2,1-2H3/b23-12-
InChIKeyKCSRKNUZGZMZQC-FMCGGJTJSA-N
MW443.54 g/mol
LogP5.89
Rot. Bonds6

About [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate (PubChem CID 39113804) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
PubChem CID39113804
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1OC
InChIInChI=1S/C28H29NO4/c1-31-25-8-5-22(13-26(25)32-2)23(17-29)12-18-3-6-24(7-4-18)33-27(30)28-14-19-9-20(15-28)11-21(10-19)16-28/h3-8,12-13,19-21H,9-11,14-16H2,1-2H3/b23-12-
InChIKeyKCSRKNUZGZMZQC-FMCGGJTJSA-N
XLogP5.89
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
CID 39112941
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate (CID 39113804) is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate?
The InChIKey is KCSRKNUZGZMZQC-FMCGGJTJSA-N. The full InChI is InChI=1S/C28H29NO4/c1-31-25-8-5-22(13-26(25)32-2)23(17-29)12-18-3-6-24(7-4-18)33-27(30)28-14-19-9-20(15-28)11-21(10-19)16-28/h3-8,12-13,19-21H,9-11,14-16H2,1-2H3/b23-12-.
What are the key properties of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate?
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 39113804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).