ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate

C25H27NO3 — CID 19963709

IUPACethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)C(=O)CC3(C)C)cc1
InChIInChI=1S/C25H27NO3/c1-6-29-24(28)20-12-9-18(10-13-20)7-8-19-11-14-21-22(15-19)26(17(2)3)23(27)16-25(21,4)5/h9-15,17H,6,16H2,1-5H3
InChIKeyGDVKIEPVXJJIMV-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.69
Rot. Bonds3

About ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate

ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate (PubChem CID 19963709) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate
PubChem CID19963709
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)C(=O)CC3(C)C)cc1
InChIInChI=1S/C25H27NO3/c1-6-29-24(28)20-12-9-18(10-13-20)7-8-19-11-14-21-22(15-19)26(17(2)3)23(27)16-25(21,4)5/h9-15,17H,6,16H2,1-5H3
InChIKeyGDVKIEPVXJJIMV-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
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-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate (CID 19963709) is ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)C(=O)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate?
The InChIKey is GDVKIEPVXJJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-6-29-24(28)20-12-9-18(10-13-20)7-8-19-11-14-21-22(15-19)26(17(2)3)23(27)16-25(21,4)5/h9-15,17H,6,16H2,1-5H3.
What are the key properties of ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate?
ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)ethynyl]benzoate is sourced from PubChem (CID 19963709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).