(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal

C23H23Cl2NO3 — CID 89490994

IUPAC(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](C=O)CC)C1=O
InChIInChI=1S/C23H23Cl2NO3/c1-3-6-20-23(28)26(19(4-2)14-27)21(15-9-11-17(24)12-10-15)22(29-20)16-7-5-8-18(25)13-16/h3,5,7-14,19-22H,1,4,6H2,2H3/t19-,20-,21+,22+/m0/s1
InChIKeyNXPDWKFVJYSRDJ-FNAHDJPLSA-N
MW432.35 g/mol
LogP5.56
Rot. Bonds7

About (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal

(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal (PubChem CID 89490994) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
PubChem CID89490994
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](C=O)CC)C1=O
InChIInChI=1S/C23H23Cl2NO3/c1-3-6-20-23(28)26(19(4-2)14-27)21(15-9-11-17(24)12-10-15)22(29-20)16-7-5-8-18(25)13-16/h3,5,7-14,19-22H,1,4,6H2,2H3/t19-,20-,21+,22+/m0/s1
InChIKeyNXPDWKFVJYSRDJ-FNAHDJPLSA-N
XLogP5.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
CID 118632043
N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide
CID 118632032
(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90347799
(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
CID 90358057
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944
ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
CID 90372155
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
CID 161338764
(2R)-N'-acetyl-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
CID 118622844
(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341583
(2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
CID 90358039
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one
CID 118622850
(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
CID 89490786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal?
The IUPAC name of (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal (CID 89490994) is (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal.
What is the SMILES notation for (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal?
The canonical SMILES for (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal is C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](C=O)CC)C1=O.
What is the InChIKey of (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal?
The InChIKey is NXPDWKFVJYSRDJ-FNAHDJPLSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-3-6-20-23(28)26(19(4-2)14-27)21(15-9-11-17(24)12-10-15)22(29-20)16-7-5-8-18(25)13-16/h3,5,7-14,19-22H,1,4,6H2,2H3/t19-,20-,21+,22+/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal?
(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal has a molecular weight of 432.35 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal is sourced from PubChem (CID 89490994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).