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

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

propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123467) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	1123467
Molecular Formula	C29H30ClNO6
Molecular Weight	524.01 g/mol
Exact Mass	523.18
IUPAC Name	propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O
InChI	InChI=1S/C29H30ClNO6/c1-15(2)36-29(34)26-16(3)31-22-12-20(18-6-9-21(30)10-7-18)13-23(33)28(22)27(26)19-8-11-24(37-17(4)32)25(14-19)35-5/h6-11,14-15,20,27,31H,12-13H2,1-5H3/t20-,27-/m1/s1
InChIKey	TVIMWXDXVPZHKE-NFQMXDRXSA-N
XLogP	5.59
TPSA	90.93 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	5.59
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 propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123467) is propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O.

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

The InChIKey is TVIMWXDXVPZHKE-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-15(2)36-29(34)26-16(3)31-22-12-20(18-6-9-21(30)10-7-18)13-23(33)28(22)27(26)19-8-11-24(37-17(4)32)25(14-19)35-5/h6-11,14-15,20,27,31H,12-13H2,1-5H3/t20-,27-/m1/s1.

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

propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 524.01 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).