ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate

C18H25NO3 — CID 71267931

IUPACethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO3/c1-7-22-17(21)15-11(4)14-12(19-16(15)10(2)3)8-18(5,6)9-13(14)20/h10H,7-9H2,1-6H3
InChIKeyXZJDAUMXHCDJIG-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.85
Rot. Bonds3

About ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate

ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate (PubChem CID 71267931) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate
PubChem CID71267931
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO3/c1-7-22-17(21)15-11(4)14-12(19-16(15)10(2)3)8-18(5,6)9-13(14)20/h10H,7-9H2,1-6H3
InChIKeyXZJDAUMXHCDJIG-UHFFFAOYSA-N
XLogP3.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate (CID 71267931) is ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1c(C(C)C)nc2c(c1C)C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is XZJDAUMXHCDJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-7-22-17(21)15-11(4)14-12(19-16(15)10(2)3)8-18(5,6)9-13(14)20/h10H,7-9H2,1-6H3.
What are the key properties of ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate?
ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 71267931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).