methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

C20H27NO5 — CID 70530029

IUPACmethyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)C(C)(C)CCC(=O)N1c2ccccc2CCC1C(=O)OC
InChIInChI=1S/C20H27NO5/c1-5-26-19(24)20(2,3)13-12-17(22)21-15-9-7-6-8-14(15)10-11-16(21)18(23)25-4/h6-9,16H,5,10-13H2,1-4H3
InChIKeyNDVMVQCSAXLDIT-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.88
Rot. Bonds6

About methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 70530029) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID70530029
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)C(C)(C)CCC(=O)N1c2ccccc2CCC1C(=O)OC
InChIInChI=1S/C20H27NO5/c1-5-26-19(24)20(2,3)13-12-17(22)21-15-9-7-6-8-14(15)10-11-16(21)18(23)25-4/h6-9,16H,5,10-13H2,1-4H3
InChIKeyNDVMVQCSAXLDIT-UHFFFAOYSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (CID 70530029) is methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is CCOC(=O)C(C)(C)CCC(=O)N1c2ccccc2CCC1C(=O)OC.
What is the InChIKey of methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is NDVMVQCSAXLDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-26-19(24)20(2,3)13-12-17(22)21-15-9-7-6-8-14(15)10-11-16(21)18(23)25-4/h6-9,16H,5,10-13H2,1-4H3.
What are the key properties of methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 70530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).