[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

About [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51707030) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	51707030
Molecular Formula	C30H33NO6
Molecular Weight	503.60 g/mol
Exact Mass	503.23
IUPAC Name	[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1
InChI	InChI=1S/C30H33NO6/c1-6-17(2)36-30(34)27-18(3)31-25-15-22(20-7-11-23(35-5)12-8-20)16-26(33)29(25)28(27)21-9-13-24(14-10-21)37-19(4)32/h7-14,17,22,28,31H,6,15-16H2,1-5H3/t17-,22-,28+/m1/s1
InChIKey	MHANWIIDIMKKSF-AMAWMVDHSA-N
XLogP	5.32
TPSA	90.93 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51707030) is [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1.

What is the InChIKey of [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is MHANWIIDIMKKSF-AMAWMVDHSA-N. The full InChI is InChI=1S/C30H33NO6/c1-6-17(2)36-30(34)27-18(3)31-25-15-22(20-7-11-23(35-5)12-8-20)16-26(33)29(25)28(27)21-9-13-24(14-10-21)37-19(4)32/h7-14,17,22,28,31H,6,15-16H2,1-5H3/t17-,22-,28+/m1/s1.

What are the key properties of [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4R,7R)-4-(4-acetyloxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51707030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).