ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate

C22H23NO2 — CID 15661160

IUPACethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3)cc1
InChIInChI=1S/C22H23NO2/c1-4-25-21(24)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)22(2,3)13-14-23-20/h7-12,15,23H,4,13-14H2,1-3H3
InChIKeyGECQLJDAAPGBAC-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.36
Rot. Bonds2

About ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate

ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate (PubChem CID 15661160) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate
PubChem CID15661160
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3)cc1
InChIInChI=1S/C22H23NO2/c1-4-25-21(24)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)22(2,3)13-14-23-20/h7-12,15,23H,4,13-14H2,1-3H3
InChIKeyGECQLJDAAPGBAC-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate (CID 15661160) is ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3)cc1.
What is the InChIKey of ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate?
The InChIKey is GECQLJDAAPGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-4-25-21(24)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)22(2,3)13-14-23-20/h7-12,15,23H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate?
ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)ethynyl]benzoate is sourced from PubChem (CID 15661160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).