(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one

C18H21NO — CID 174331952

IUPAC(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one
SMILESC/C=C\C=C1\C(=O)N(C)c2ccccc2CC\C1=C\C
InChIInChI=1S/C18H21NO/c1-4-6-10-16-14(5-2)12-13-15-9-7-8-11-17(15)19(3)18(16)20/h4-11H,12-13H2,1-3H3/b6-4-,14-5-,16-10+
InChIKeyDOMNTZVXUFXWDF-QEBOZZRHSA-N
MW267.37 g/mol
LogP4.04
Rot. Bonds1

About (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one

(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one (PubChem CID 174331952) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one.

Molecular Properties

Compound Name(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one
PubChem CID174331952
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one
SMILESC/C=C\C=C1\C(=O)N(C)c2ccccc2CC\C1=C\C
InChIInChI=1S/C18H21NO/c1-4-6-10-16-14(5-2)12-13-15-9-7-8-11-17(15)19(3)18(16)20/h4-11H,12-13H2,1-3H3/b6-4-,14-5-,16-10+
InChIKeyDOMNTZVXUFXWDF-QEBOZZRHSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one?
The IUPAC name of (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one (CID 174331952) is (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one.
What is the SMILES notation for (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one?
The canonical SMILES for (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one is C/C=C\C=C1\C(=O)N(C)c2ccccc2CC\C1=C\C.
What is the InChIKey of (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one?
The InChIKey is DOMNTZVXUFXWDF-QEBOZZRHSA-N. The full InChI is InChI=1S/C18H21NO/c1-4-6-10-16-14(5-2)12-13-15-9-7-8-11-17(15)19(3)18(16)20/h4-11H,12-13H2,1-3H3/b6-4-,14-5-,16-10+.
What are the key properties of (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one?
(3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one has a molecular weight of 267.37 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-[(Z)-but-2-enylidene]-4-ethylidene-1-methyl-5,6-dihydro-1-benzazocin-2-one is sourced from PubChem (CID 174331952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).