ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

C22H25NO4 — CID 1068774

IUPACethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25NO4/c1-6-27-21(25)18-13(2)23-16-11-22(3,4)12-17(24)20(16)19(18)14-7-9-15(26-5)10-8-14/h7-10H,6,11-12H2,1-5H3
InChIKeyBHVVAZOKOPLDSH-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.40
Rot. Bonds4

About ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate (PubChem CID 1068774) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
PubChem CID1068774
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25NO4/c1-6-27-21(25)18-13(2)23-16-11-22(3,4)12-17(24)20(16)19(18)14-7-9-15(26-5)10-8-14/h7-10H,6,11-12H2,1-5H3
InChIKeyBHVVAZOKOPLDSH-UHFFFAOYSA-N
XLogP4.40
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate (CID 1068774) is ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is BHVVAZOKOPLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-6-27-21(25)18-13(2)23-16-11-22(3,4)12-17(24)20(16)19(18)14-7-9-15(26-5)10-8-14/h7-10H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 1068774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).