(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid

C25H23NO4 — CID 88960429

IUPAC(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid
SMILESC/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C\C(=O)O)ccc1N2)C(=O)O
InChIInChI=1S/C25H23NO4/c1-17(25(29)30)5-4-7-19-10-14-23-21(16-19)12-11-20-15-18(9-13-22(20)26-23)6-2-3-8-24(27)28/h2-10,13-16,26H,11-12H2,1H3,(H,27,28)(H,29,30)/b6-2+,7-4+,8-3-,17-5-
InChIKeyBYVWPTBULKVNQQ-CUZYOHGWSA-N
MW401.46 g/mol
LogP5.23
Rot. Bonds6

About (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 88960429) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID88960429
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid
SMILESC/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C\C(=O)O)ccc1N2)C(=O)O
InChIInChI=1S/C25H23NO4/c1-17(25(29)30)5-4-7-19-10-14-23-21(16-19)12-11-20-15-18(9-13-22(20)26-23)6-2-3-8-24(27)28/h2-10,13-16,26H,11-12H2,1H3,(H,27,28)(H,29,30)/b6-2+,7-4+,8-3-,17-5-
InChIKeyBYVWPTBULKVNQQ-CUZYOHGWSA-N
XLogP5.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid (CID 88960429) is (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid is C/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C\C(=O)O)ccc1N2)C(=O)O.
What is the InChIKey of (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is BYVWPTBULKVNQQ-CUZYOHGWSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17(25(29)30)5-4-7-19-10-14-23-21(16-19)12-11-20-15-18(9-13-22(20)26-23)6-2-3-8-24(27)28/h2-10,13-16,26H,11-12H2,1H3,(H,27,28)(H,29,30)/b6-2+,7-4+,8-3-,17-5-.
What are the key properties of (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 401.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 88960429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).