methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate

C26H23Cl2NO4 — CID 90357542

IUPACmethyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2O[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N(C)C2=O)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-29-23(17-7-11-20(27)12-8-17)24(18-9-13-21(28)14-10-18)33-22(25(29)30)15-16-3-5-19(6-4-16)26(31)32-2/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeySTBFYYFPDDBNFC-VXNXHJTFSA-N
MW484.38 g/mol
LogP5.66
Rot. Bonds5

About methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate

methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate (PubChem CID 90357542) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate
PubChem CID90357542
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Namemethyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2O[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N(C)C2=O)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-29-23(17-7-11-20(27)12-8-17)24(18-9-13-21(28)14-10-18)33-22(25(29)30)15-16-3-5-19(6-4-16)26(31)32-2/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeySTBFYYFPDDBNFC-VXNXHJTFSA-N
XLogP5.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzamide
CID 90357357
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-methylmorpholin-3-one
CID 90357790
(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one
CID 118631978
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-prop-2-enylmorpholin-3-one
CID 118622892
(5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
CID 90371867
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622936
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 118633811
ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 123425120
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate (CID 90357542) is methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate is COC(=O)c1ccc(C[C@@H]2O[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N(C)C2=O)cc1.
What is the InChIKey of methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate?
The InChIKey is STBFYYFPDDBNFC-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-29-23(17-7-11-20(27)12-8-17)24(18-9-13-21(28)14-10-18)33-22(25(29)30)15-16-3-5-19(6-4-16)26(31)32-2/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate?
methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate has a molecular weight of 484.38 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-3-oxomorpholin-2-yl]methyl]benzoate is sourced from PubChem (CID 90357542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).