butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H37NO5 — CID 2864094

IUPACbutan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1OC
InChIInChI=1S/C31H37NO5/c1-6-15-36-26-14-13-22(18-27(26)35-5)29-28(31(34)37-19(3)7-2)20(4)32-24-16-23(17-25(33)30(24)29)21-11-9-8-10-12-21/h8-14,18-19,23,29,32H,6-7,15-17H2,1-5H3
InChIKeyZGWJWCBZEVBXQB-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.19
Rot. Bonds9

About butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864094) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864094
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Namebutan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1OC
InChIInChI=1S/C31H37NO5/c1-6-15-36-26-14-13-22(18-27(26)35-5)29-28(31(34)37-19(3)7-2)20(4)32-24-16-23(17-25(33)30(24)29)21-11-9-8-10-12-21/h8-14,18-19,23,29,32H,6-7,15-17H2,1-5H3
InChIKeyZGWJWCBZEVBXQB-UHFFFAOYSA-N
XLogP6.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-butan-2-yl] (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707045
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51465947
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135333
[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51375618
[(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182832
[(2R)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51375617
[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994846
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420051
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420060
propyl (4R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98144546
propyl (4S,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456331
propyl (4R,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456330

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864094) is butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1OC.
What is the InChIKey of butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZGWJWCBZEVBXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-6-15-36-26-14-13-22(18-27(26)35-5)29-28(31(34)37-19(3)7-2)20(4)32-24-16-23(17-25(33)30(24)29)21-11-9-8-10-12-21/h8-14,18-19,23,29,32H,6-7,15-17H2,1-5H3.
What are the key properties of butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).