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

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

methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1304935) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	1304935
Molecular Formula	C26H27NO7
Molecular Weight	465.50 g/mol
Exact Mass	465.18
IUPAC Name	methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(C)=O
InChI	InChI=1S/C26H27NO7/c1-5-32-22-13-16(8-9-21(22)34-15(3)28)24-23(26(30)31-4)14(2)27-18-11-17(12-19(29)25(18)24)20-7-6-10-33-20/h6-10,13,17,24,27H,5,11-12H2,1-4H3/t17-,24-/m1/s1
InChIKey	JNOIEHKEUITTCR-MZNJEOGPSA-N
XLogP	4.14
TPSA	104.07 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	4.14
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 methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1304935) is methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(C)=O.

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

The InChIKey is JNOIEHKEUITTCR-MZNJEOGPSA-N. The full InChI is InChI=1S/C26H27NO7/c1-5-32-22-13-16(8-9-21(22)34-15(3)28)24-23(26(30)31-4)14(2)27-18-11-17(12-19(29)25(18)24)20-7-6-10-33-20/h6-10,13,17,24,27H,5,11-12H2,1-4H3/t17-,24-/m1/s1.

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

methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1304935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).