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

C34H31BrN2O5 — CID 91577236

IUPACmethyl 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
SMILESCCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C(=O)OC)c1
InChIInChI=1S/C34H31BrN2O5/c1-4-41-30-17-25(14-27(35)33(30)42-19-21-9-8-12-23(13-21)34(39)40-3)31-26(18-36)20(2)37-28-15-24(16-29(38)32(28)31)22-10-6-5-7-11-22/h5-14,17,24,26,31H,4,15-16,19H2,1-3H3
InChIKeyBNMVXZNPUYONFO-UHFFFAOYSA-N
MW627.54 g/mol
LogP7.31
Rot. Bonds8

About 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

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 (PubChem CID 91577236) has the molecular formula C34H31BrN2O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID91577236
Molecular FormulaC34H31BrN2O5
Molecular Weight627.54 g/mol
Exact Mass626.14
IUPAC Namemethyl 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
SMILESCCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C(=O)OC)c1
InChIInChI=1S/C34H31BrN2O5/c1-4-41-30-17-25(14-27(35)33(30)42-19-21-9-8-12-23(13-21)34(39)40-3)31-26(18-36)20(2)37-28-15-24(16-29(38)32(28)31)22-10-6-5-7-11-22/h5-14,17,24,26,31H,4,15-16,19H2,1-3H3
InChIKeyBNMVXZNPUYONFO-UHFFFAOYSA-N
XLogP7.31
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90909661
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-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90713098
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
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-[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-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90707210
4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91497727
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-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90877248
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C(=O)OC)c1.
What is the InChIKey of 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?
The InChIKey is BNMVXZNPUYONFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN2O5/c1-4-41-30-17-25(14-27(35)33(30)42-19-21-9-8-12-23(13-21)34(39)40-3)31-26(18-36)20(2)37-28-15-24(16-29(38)32(28)31)22-10-6-5-7-11-22/h5-14,17,24,26,31H,4,15-16,19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 627.54 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91577236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).