2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H33NO5 — CID 51399354

IUPAC2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C33H33NO5/c1-3-37-29-17-11-10-16-26(29)31-30(33(36)39-19-18-38-25-14-8-5-9-15-25)22(2)34-27-20-24(21-28(35)32(27)31)23-12-6-4-7-13-23/h4-17,24,31,34H,3,18-21H2,1-2H3/t24-,31+/m0/s1
InChIKeyFCMKVHRIELHLRQ-QXNWPYRLSA-N
MW523.63 g/mol
LogP6.07
Rot. Bonds9

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

2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399354) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51399354
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C33H33NO5/c1-3-37-29-17-11-10-16-26(29)31-30(33(36)39-19-18-38-25-14-8-5-9-15-25)22(2)34-27-20-24(21-28(35)32(27)31)23-12-6-4-7-13-23/h4-17,24,31,34H,3,18-21H2,1-2H3/t24-,31+/m0/s1
InChIKeyFCMKVHRIELHLRQ-QXNWPYRLSA-N
XLogP6.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-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

2-phenoxyethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120596
2-phenoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120597
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399178
propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399187
2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989794
2-phenoxyethyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51433752
2-methoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420510
benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399197
2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120286
2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51465944
2-phenoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120303
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 99668288

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399354) is 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FCMKVHRIELHLRQ-QXNWPYRLSA-N. The full InChI is InChI=1S/C33H33NO5/c1-3-37-29-17-11-10-16-26(29)31-30(33(36)39-19-18-38-25-14-8-5-9-15-25)22(2)34-27-20-24(21-28(35)32(27)31)23-12-6-4-7-13-23/h4-17,24,31,34H,3,18-21H2,1-2H3/t24-,31+/m0/s1.
What are the key properties of 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).