(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid

C22H20N2O3 — CID 143983116

IUPAC(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)C(=O)O)ccc1N2C
InChIInChI=1S/C22H20N2O3/c1-24-20-10-6-15(4-3-5-18(14-23)22(25)26)12-16(20)7-8-17-13-19(27-2)9-11-21(17)24/h3-6,9-13H,7-8H2,1-2H3,(H,25,26)/b4-3+,18-5-
InChIKeyBRCKWQMJVAJUNZ-ONCSWLTESA-N
MW360.41 g/mol
LogP4.11
Rot. Bonds4

About (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid

(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid (PubChem CID 143983116) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
PubChem CID143983116
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)C(=O)O)ccc1N2C
InChIInChI=1S/C22H20N2O3/c1-24-20-10-6-15(4-3-5-18(14-23)22(25)26)12-16(20)7-8-17-13-19(27-2)9-11-21(17)24/h3-6,9-13H,7-8H2,1-2H3,(H,25,26)/b4-3+,18-5-
InChIKeyBRCKWQMJVAJUNZ-ONCSWLTESA-N
XLogP4.11
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
CID 126245079
2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
CID 74258795
(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
CID 88907227
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
CID 19772746
2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 70002086
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid (CID 143983116) is (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid is COc1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)C(=O)O)ccc1N2C.
What is the InChIKey of (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid?
The InChIKey is BRCKWQMJVAJUNZ-ONCSWLTESA-N. The full InChI is InChI=1S/C22H20N2O3/c1-24-20-10-6-15(4-3-5-18(14-23)22(25)26)12-16(20)7-8-17-13-19(27-2)9-11-21(17)24/h3-6,9-13H,7-8H2,1-2H3,(H,25,26)/b4-3+,18-5-.
What are the key properties of (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid?
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 143983116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).