4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one

C51H52N2O6 — CID 159363121

IUPAC4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
SMILESCC1(C)OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O.CC1OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27NO3.C25H25NO3/c1-26(2)25(28)27(17-20-9-5-3-6-10-20)18-24(30-26)22-13-15-23(16-14-22)29-19-21-11-7-4-8-12-21;1-19-25(27)26(16-20-8-4-2-5-9-20)17-24(29-19)22-12-14-23(15-13-22)28-18-21-10-6-3-7-11-21/h3-16,24H,17-19H2,1-2H3;2-15,19,24H,16-18H2,1H3
InChIKeyLIUCBCCGTGMNKA-UHFFFAOYSA-N
MW788.99 g/mol
LogP9.90
Rot. Bonds12

About 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one

4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one (PubChem CID 159363121) has the molecular formula C51H52N2O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
PubChem CID159363121
Molecular FormulaC51H52N2O6
Molecular Weight788.99 g/mol
Exact Mass788.38
IUPAC Name4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
SMILESCC1(C)OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O.CC1OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H27NO3.C25H25NO3/c1-26(2)25(28)27(17-20-9-5-3-6-10-20)18-24(30-26)22-13-15-23(16-14-22)29-19-21-11-7-4-8-12-21;1-19-25(27)26(16-20-8-4-2-5-9-20)17-24(29-19)22-12-14-23(15-13-22)28-18-21-10-6-3-7-11-21/h3-16,24H,17-19H2,1-2H3;2-15,19,24H,16-18H2,1H3
InChIKeyLIUCBCCGTGMNKA-UHFFFAOYSA-N
XLogP9.90
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-4-ethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67354065
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
4-benzyl-6-(4-phenylmethoxyphenyl)morpholine-3-carbaldehyde
CID 174661002
(6R)-4-tert-butyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67352063
(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one
CID 59448536
1-ethyl-3-(4-phenylmethoxyphenyl)piperazin-2-one
CID 23225789
(2S)-4-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352433
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
1-[(1S)-2,2-dichlorocyclopropyl]-4-phenylmethoxybenzene
CID 125154534
2-(4-phenylmethoxyphenyl)-2,3-dihydropyran-6-one
CID 56668686

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one?
The IUPAC name of 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one (CID 159363121) is 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one.
What is the SMILES notation for 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one?
The canonical SMILES for 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one is CC1(C)OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O.CC1OC(c2ccc(OCc3ccccc3)cc2)CN(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one?
The InChIKey is LIUCBCCGTGMNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3.C25H25NO3/c1-26(2)25(28)27(17-20-9-5-3-6-10-20)18-24(30-26)22-13-15-23(16-14-22)29-19-21-11-7-4-8-12-21;1-19-25(27)26(16-20-8-4-2-5-9-20)17-24(29-19)22-12-14-23(15-13-22)28-18-21-10-6-3-7-11-21/h3-16,24H,17-19H2,1-2H3;2-15,19,24H,16-18H2,1H3.
What are the key properties of 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one?
4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one has a molecular weight of 788.99 g/mol, XLogP of 9.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,2-dimethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one;4-benzyl-2-methyl-6-(4-phenylmethoxyphenyl)morpholin-3-one is sourced from PubChem (CID 159363121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).