ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C22H26INO3 — CID 6991680

IUPACethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I
InChIInChI=1S/C22H26INO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,20H,5-6,11-12H2,1-4H3/t18-,20?/m1/s1
InChIKeyKVVPDQLKLJMFTD-QSVWIEALSA-N
MW479.36 g/mol
LogP5.06
Rot. Bonds4

About ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6991680) has the molecular formula C22H26INO3 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6991680
Molecular FormulaC22H26INO3
Molecular Weight479.36 g/mol
Exact Mass479.10
IUPAC Nameethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I
InChIInChI=1S/C22H26INO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,20H,5-6,11-12H2,1-4H3/t18-,20?/m1/s1
InChIKeyKVVPDQLKLJMFTD-QSVWIEALSA-N
XLogP5.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961201
ethyl (4R)-4-(2,5-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966814
ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6990246
ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966810
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967117
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6961631
butyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085847
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691
pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089331
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6991680) is ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I.
What is the InChIKey of ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KVVPDQLKLJMFTD-QSVWIEALSA-N. The full InChI is InChI=1S/C22H26INO3/c1-5-15-20(21(26)27-6-2)18(13-9-7-8-10-14(13)23)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,20H,5-6,11-12H2,1-4H3/t18-,20?/m1/s1.
What are the key properties of ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 479.36 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6991680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).