2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid

C24H28BrNO7 — CID 2943051

IUPAC2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C24H28BrNO7/c1-6-32-23(30)19-12(2)26-15-9-24(3,4)10-16(27)21(15)20(19)13-7-14(25)22(17(8-13)31-5)33-11-18(28)29/h7-8,20,26H,6,9-11H2,1-5H3,(H,28,29)
InChIKeyKZVRLQWYEJSNOJ-UHFFFAOYSA-N
MW522.39 g/mol
LogP4.09
Rot. Bonds7

About 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid (PubChem CID 2943051) has the molecular formula C24H28BrNO7 and a molecular weight of 522.39 g/mol. Its IUPAC name is 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid
PubChem CID2943051
Molecular FormulaC24H28BrNO7
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C24H28BrNO7/c1-6-32-23(30)19-12(2)26-15-9-24(3,4)10-16(27)21(15)20(19)13-7-14(25)22(17(8-13)31-5)33-11-18(28)29/h7-8,20,26H,6,9-11H2,1-5H3,(H,28,29)
InChIKeyKZVRLQWYEJSNOJ-UHFFFAOYSA-N
XLogP4.09
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399109
ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097071
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110369
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1086699
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
butyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105811
ethyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1012653
pentyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989925
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981428

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid (CID 2943051) is 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid?
The InChIKey is KZVRLQWYEJSNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO7/c1-6-32-23(30)19-12(2)26-15-9-24(3,4)10-16(27)21(15)20(19)13-7-14(25)22(17(8-13)31-5)33-11-18(28)29/h7-8,20,26H,6,9-11H2,1-5H3,(H,28,29).
What are the key properties of 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid has a molecular weight of 522.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 2943051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).