(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one

C23H18Cl2N2O2 — CID 118622915

IUPAC(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one
SMILESCN1C(=O)/C(=C\c2cccnc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O2/c1-27-21(16-4-8-18(24)9-5-16)22(17-6-10-19(25)11-7-17)29-20(23(27)28)13-15-3-2-12-26-14-15/h2-14,21-22H,1H3/b20-13+/t21-,22+/m1/s1
InChIKeyXLGVHHSVXOPPOL-MJVJYZJNSA-N
MW425.32 g/mol
LogP5.70
Rot. Bonds3

About (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one

(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one (PubChem CID 118622915) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one.

Molecular Properties

Compound Name(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one
PubChem CID118622915
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one
SMILESCN1C(=O)/C(=C\c2cccnc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O2/c1-27-21(16-4-8-18(24)9-5-16)22(17-6-10-19(25)11-7-17)29-20(23(27)28)13-15-3-2-12-26-14-15/h2-14,21-22H,1H3/b20-13+/t21-,22+/m1/s1
InChIKeyXLGVHHSVXOPPOL-MJVJYZJNSA-N
XLogP5.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one;(2Z,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one
CID 162015088
5-chloro-3-(pyridin-3-ylmethylidene)-2-benzofuran-1-one
CID 54459068
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 3726205
5-(4-chlorophenyl)-3-methyl-1-oxo-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 14649303
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-prop-2-enylmorpholin-3-one
CID 118622892
(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
CID 97158629
1-methyl-3-(pyridin-3-ylmethylidene)indol-2-one
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(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(R)-hydroxy(pyridin-4-yl)methyl]-4-methylmorpholin-3-one
CID 118622941
5,6-bis(4-chlorophenyl)-2-[hydroxy(pyridin-4-yl)methyl]-4-methylmorpholin-3-one
CID 123700423
(4E)-2-(4-chlorophenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893256
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235760

Frequently Asked Questions

What is the IUPAC name of (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one?
The IUPAC name of (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one (CID 118622915) is (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one.
What is the SMILES notation for (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one?
The canonical SMILES for (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one is CN1C(=O)/C(=C\c2cccnc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one?
The InChIKey is XLGVHHSVXOPPOL-MJVJYZJNSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c1-27-21(16-4-8-18(24)9-5-16)22(17-6-10-19(25)11-7-17)29-20(23(27)28)13-15-3-2-12-26-14-15/h2-14,21-22H,1H3/b20-13+/t21-,22+/m1/s1.
What are the key properties of (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one?
(2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one has a molecular weight of 425.32 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(pyridin-3-ylmethylidene)morpholin-3-one is sourced from PubChem (CID 118622915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).