benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H25NO5 — CID 1101362

IUPACbenzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H25NO5/c1-16-23(26(30)31-15-18-7-4-3-5-8-18)24(25-21(27-16)9-6-10-22(25)29)19-11-13-20(14-12-19)32-17(2)28/h3-5,7-8,11-14,24,27H,6,9-10,15H2,1-2H3/t24-/m1/s1
InChIKeyVUFSTPBNSHUMHT-XMMPIXPASA-N
MW431.49 g/mol
LogP4.32
Rot. Bonds5

About benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1101362) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1101362
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namebenzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H25NO5/c1-16-23(26(30)31-15-18-7-4-3-5-8-18)24(25-21(27-16)9-6-10-22(25)29)19-11-13-20(14-12-19)32-17(2)28/h3-5,7-8,11-14,24,27H,6,9-10,15H2,1-2H3/t24-/m1/s1
InChIKeyVUFSTPBNSHUMHT-XMMPIXPASA-N
XLogP4.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4S)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354158
benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2854491
benzyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 563878
methyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049462
benzyl (4R)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1112778
benzyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872759
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921
cyclohexyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847183
2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1087381
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110372
benzyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049311

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1101362) is benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is VUFSTPBNSHUMHT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25NO5/c1-16-23(26(30)31-15-18-7-4-3-5-8-18)24(25-21(27-16)9-6-10-22(25)29)19-11-13-20(14-12-19)32-17(2)28/h3-5,7-8,11-14,24,27H,6,9-10,15H2,1-2H3/t24-/m1/s1.
What are the key properties of benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1101362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).