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

C21H23NO3 — CID 630757

IUPACethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10H,5,11-12H2,1-4H3
InChIKeyHMPNSVDJZAEYIL-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.39
Rot. Bonds3

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

ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate (PubChem CID 630757) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate
PubChem CID630757
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10H,5,11-12H2,1-4H3
InChIKeyHMPNSVDJZAEYIL-UHFFFAOYSA-N
XLogP4.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate (CID 630757) is ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is HMPNSVDJZAEYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 630757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).