(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C21H19NO — CID 22290658

IUPAC(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESC#Cc1ccc2c(c1)CC(C)(C)N/C2=C\C(=O)c1ccccc1
InChIInChI=1S/C21H19NO/c1-4-15-10-11-18-17(12-15)14-21(2,3)22-19(18)13-20(23)16-8-6-5-7-9-16/h1,5-13,22H,14H2,2-3H3/b19-13-
InChIKeyFEAZAGMSFYVUIT-UYRXBGFRSA-N
MW301.39 g/mol
LogP3.82
Rot. Bonds2

About (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 22290658) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID22290658
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESC#Cc1ccc2c(c1)CC(C)(C)N/C2=C\C(=O)c1ccccc1
InChIInChI=1S/C21H19NO/c1-4-15-10-11-18-17(12-15)14-21(2,3)22-19(18)13-20(23)16-8-6-5-7-9-16/h1,5-13,22H,14H2,2-3H3/b19-13-
InChIKeyFEAZAGMSFYVUIT-UYRXBGFRSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 22290658) is (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is C#Cc1ccc2c(c1)CC(C)(C)N/C2=C\C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is FEAZAGMSFYVUIT-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19NO/c1-4-15-10-11-18-17(12-15)14-21(2,3)22-19(18)13-20(23)16-8-6-5-7-9-16/h1,5-13,22H,14H2,2-3H3/b19-13-.
What are the key properties of (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 301.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 22290658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).