oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C24H28BrNO4 — CID 5099714

IUPACoxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cccc(Br)c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C24H28BrNO4/c1-14-20(23(28)30-13-17-8-5-9-29-17)21(15-6-4-7-16(25)10-15)22-18(26-14)11-24(2,3)12-19(22)27/h4,6-7,10-11,17,21-22,26H,5,8-9,12-13H2,1-3H3
InChIKeyHLXZCICIFWWXJU-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.63
Rot. Bonds4

About oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 5099714) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID5099714
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Nameoxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cccc(Br)c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C24H28BrNO4/c1-14-20(23(28)30-13-17-8-5-9-29-17)21(15-6-4-7-16(25)10-15)22-18(26-14)11-24(2,3)12-19(22)27/h4,6-7,10-11,17,21-22,26H,5,8-9,12-13H2,1-3H3
InChIKeyHLXZCICIFWWXJU-UHFFFAOYSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4752140
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750576
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806
oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4232921
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966209
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110555
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898678
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 5099714) is oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2cccc(Br)c2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is HLXZCICIFWWXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-14-20(23(28)30-13-17-8-5-9-29-17)21(15-6-4-7-16(25)10-15)22-18(26-14)11-24(2,3)12-19(22)27/h4,6-7,10-11,17,21-22,26H,5,8-9,12-13H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 5099714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).