2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione

C25H27NO6 — CID 17036355

IUPAC2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-29-21-13-18(14-22(30-2)24(21)31-3)17-11-19(27)23(20(28)12-17)25-26(9-10-32-25)15-16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/b25-23-
InChIKeyFABMJGWAWDMFOE-BZZOAKBMSA-N
MW437.49 g/mol
LogP3.47
Rot. Bonds6

About 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione

2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione (PubChem CID 17036355) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione
PubChem CID17036355
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-29-21-13-18(14-22(30-2)24(21)31-3)17-11-19(27)23(20(28)12-17)25-26(9-10-32-25)15-16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/b25-23-
InChIKeyFABMJGWAWDMFOE-BZZOAKBMSA-N
XLogP3.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18464420
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923
6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
2-methyl-3-phenyl-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504011
(6S)-3-methyl-1-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29100926
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41455625
(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29101008
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione (CID 17036355) is 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione is COc1cc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)cc(OC)c1OC.
What is the InChIKey of 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is FABMJGWAWDMFOE-BZZOAKBMSA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-21-13-18(14-22(30-2)24(21)31-3)17-11-19(27)23(20(28)12-17)25-26(9-10-32-25)15-16-7-5-4-6-8-16/h4-8,13-14,17H,9-12,15H2,1-3H3/b25-23-.
What are the key properties of 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione?
2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 437.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,3-oxazolidin-2-ylidene)-5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 17036355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).