ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H27NO5 — CID 2847199

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-5-14-21(22(25)28-6-2)19(20-15(23-14)8-7-9-16(20)24)13-10-11-17(26-3)18(12-13)27-4/h10-12,19,23H,5-9H2,1-4H3
InChIKeyFBVDNDLCKZGBJA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds6

About ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847199) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847199
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-5-14-21(22(25)28-6-2)19(20-15(23-14)8-7-9-16(20)24)13-10-11-17(26-3)18(12-13)27-4/h10-12,19,23H,5-9H2,1-4H3
InChIKeyFBVDNDLCKZGBJA-UHFFFAOYSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847199) is ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FBVDNDLCKZGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-14-21(22(25)28-6-2)19(20-15(23-14)8-7-9-16(20)24)13-10-11-17(26-3)18(12-13)27-4/h10-12,19,23H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).