4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid

C30H31BrN2O5 — CID 91551384

IUPAC4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1
InChIInChI=1S/C30H31BrN2O5/c1-4-6-19-11-24-28(25(34)12-19)27(22(15-32)17(3)33-24)21-13-23(31)29(26(14-21)37-5-2)38-16-18-7-9-20(10-8-18)30(35)36/h7-10,13-14,19,22,27H,4-6,11-12,16H2,1-3H3,(H,35,36)
InChIKeyKAPGZSGXFSPWKS-UHFFFAOYSA-N
MW579.49 g/mol
LogP6.86
Rot. Bonds9

About 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 91551384) has the molecular formula C30H31BrN2O5 and a molecular weight of 579.49 g/mol. Its IUPAC name is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID91551384
Molecular FormulaC30H31BrN2O5
Molecular Weight579.49 g/mol
Exact Mass578.14
IUPAC Name4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1
InChIInChI=1S/C30H31BrN2O5/c1-4-6-19-11-24-28(25(34)12-19)27(22(15-32)17(3)33-24)21-13-23(31)29(26(14-21)37-5-2)38-16-18-7-9-20(10-8-18)30(35)36/h7-10,13-14,19,22,27H,4-6,11-12,16H2,1-3H3,(H,35,36)
InChIKeyKAPGZSGXFSPWKS-UHFFFAOYSA-N
XLogP6.86
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91495899
4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide
CID 91507967
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91595399
4-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90707210
3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide
CID 91613491
4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90877248
4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91497727
methyl 3-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoate
CID 91577236
N-[2-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]ethyl]methanesulfonamide
CID 90708114
N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide
CID 91505438
4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]benzoic acid
CID 91387414
[2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid
CID 91246659

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid (CID 91551384) is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1.
What is the InChIKey of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is KAPGZSGXFSPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O5/c1-4-6-19-11-24-28(25(34)12-19)27(22(15-32)17(3)33-24)21-13-23(31)29(26(14-21)37-5-2)38-16-18-7-9-20(10-8-18)30(35)36/h7-10,13-14,19,22,27H,4-6,11-12,16H2,1-3H3,(H,35,36).
What are the key properties of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 579.49 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 91551384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).