(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid

C28H30N2O2 — CID 102522284

IUPAC(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/c4ccc(/C=C(/C#N)C(=O)O)cc4)cc1c32
InChIInChI=1S/C28H30N2O2/c1-27(2)11-13-30-14-12-28(3,4)24-17-21(16-23(27)25(24)30)10-7-19-5-8-20(9-6-19)15-22(18-29)26(31)32/h5-10,15-17H,11-14H2,1-4H3,(H,31,32)/b10-7+,22-15-
InChIKeyHTSOXIYYBMULTK-DOVHKXGHSA-N
MW426.56 g/mol
LogP6.02
Rot. Bonds4

About (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 102522284) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID102522284
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/c4ccc(/C=C(/C#N)C(=O)O)cc4)cc1c32
InChIInChI=1S/C28H30N2O2/c1-27(2)11-13-30-14-12-28(3,4)24-17-21(16-23(27)25(24)30)10-7-19-5-8-20(9-6-19)15-22(18-29)26(31)32/h5-10,15-17H,11-14H2,1-4H3,(H,31,32)/b10-7+,22-15-
InChIKeyHTSOXIYYBMULTK-DOVHKXGHSA-N
XLogP6.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
CID 168550530
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(2Z)-2-isocyano-2-[6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 59107495
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(2E)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59918809
2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
CID 90987422
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
CID 54462785

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid (CID 102522284) is (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid is CC1(C)CCN2CCC(C)(C)c3cc(/C=C/c4ccc(/C=C(/C#N)C(=O)O)cc4)cc1c32.
What is the InChIKey of (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is HTSOXIYYBMULTK-DOVHKXGHSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-27(2)11-13-30-14-12-28(3,4)24-17-21(16-23(27)25(24)30)10-7-19-5-8-20(9-6-19)15-22(18-29)26(31)32/h5-10,15-17H,11-14H2,1-4H3,(H,31,32)/b10-7+,22-15-.
What are the key properties of (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 426.56 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102522284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).