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

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

[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94862084) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	94862084
Molecular Formula	C32H37NO7
Molecular Weight	547.65 g/mol
Exact Mass	547.26
IUPAC Name	[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O
InChI	InChI=1S/C32H37NO7/c1-7-18(3)39-32(36)29-19(4)33-25-15-23(21-9-12-24(37-6)13-10-21)16-26(35)31(25)30(29)22-11-14-27(40-20(5)34)28(17-22)38-8-2/h9-14,17-18,23,30,33H,7-8,15-16H2,1-6H3/t18-,23+,30-/m0/s1
InChIKey	OFYFKDBIJRFJOG-WBBHVKTFSA-N
XLogP	5.72
TPSA	100.16 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94862084) is [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O.

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

The InChIKey is OFYFKDBIJRFJOG-WBBHVKTFSA-N. The full InChI is InChI=1S/C32H37NO7/c1-7-18(3)39-32(36)29-19(4)33-25-15-23(21-9-12-24(37-6)13-10-21)16-26(35)31(25)30(29)22-11-14-27(40-20(5)34)28(17-22)38-8-2/h9-14,17-18,23,30,33H,7-8,15-16H2,1-6H3/t18-,23+,30-/m0/s1.

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

[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94862084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).