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

C30H33NO4 — CID 4752140

IUPACoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(-c3ccccc3)cc2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C30H33NO4/c1-19-26(29(33)35-18-23-10-7-15-34-23)27(28-24(31-19)16-30(2,3)17-25(28)32)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,27-28,31H,7,10,15,17-18H2,1-3H3
InChIKeyWQZZKVBFSBNODU-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.54
Rot. Bonds5

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

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4752140) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4752140
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(-c3ccccc3)cc2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C30H33NO4/c1-19-26(29(33)35-18-23-10-7-15-34-23)27(28-24(31-19)16-30(2,3)17-25(28)32)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,27-28,31H,7,10,15,17-18H2,1-3H3
InChIKeyWQZZKVBFSBNODU-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750576
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
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1038044
ethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(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 (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6982031
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(2S)-oxolan-2-yl]methyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1117674
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443722

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4752140) is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccc(-c3ccccc3)cc2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is WQZZKVBFSBNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-19-26(29(33)35-18-23-10-7-15-34-23)27(28-24(31-19)16-30(2,3)17-25(28)32)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,27-28,31H,7,10,15,17-18H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4752140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).