ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C21H24BrNO3 — CID 2828582

IUPACethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(22)9-7-13/h6-9,18,23H,5,10-11H2,1-4H3
InChIKeyWOXHNBDGNUVWNG-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.62
Rot. Bonds3

About ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2828582) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2828582
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Nameethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(22)9-7-13/h6-9,18,23H,5,10-11H2,1-4H3
InChIKeyWOXHNBDGNUVWNG-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2828582) is ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WOXHNBDGNUVWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(22)9-7-13/h6-9,18,23H,5,10-11H2,1-4H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2828582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).