oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H31NO6 — CID 2863288

IUPACoxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-18(27)20(10-15)30-4)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22,26-27H,5-6,9,11-13H2,1-4H3
InChIKeyUGNSBCMBXJAMMP-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.73
Rot. Bonds5

About oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2863288) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2863288
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nameoxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-18(27)20(10-15)30-4)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22,26-27H,5-6,9,11-13H2,1-4H3
InChIKeyUGNSBCMBXJAMMP-UHFFFAOYSA-N
XLogP3.73
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Mls003115550
CID 323302
2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2926768
SJ000025081
CID 3132463
3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4-dihydro-2,6-dimethyl-, diethyl ester
CID 982601
Dibenzyl 4-(4-HO-3-meo-PH)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1351488
9-[4-(benzyloxy)-3-ethoxyphenyl]-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 1022997
2-Methoxyethyl 2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848254
Diallyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2892029
ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 647127
9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6,10-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 1533841
methyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139511
Methylethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 3139535

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2863288) is oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1cc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O.
What is the InChIKey of oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UGNSBCMBXJAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-18(27)20(10-15)30-4)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22,26-27H,5-6,9,11-13H2,1-4H3.
What are the key properties of oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2863288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).