(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one

C29H35Cl2NO4 — CID 129153523

IUPAC(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one
SMILESCC[C@@H](C1CCCCO1)N1C(=O)C(CC(O)CO)=C(C)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H35Cl2NO4/c1-3-25(26-9-4-5-14-36-26)32-28(19-10-12-21(30)13-11-19)27(20-7-6-8-22(31)15-20)18(2)24(29(32)35)16-23(34)17-33/h6-8,10-13,15,23,25-28,33-34H,3-5,9,14,16-17H2,1-2H3/t23?,25-,26?,27+,28+/m0/s1
InChIKeyISMRDFXRKGRTGF-DFCCARFCSA-N
MW532.51 g/mol
LogP6.07
Rot. Bonds8

About (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one

(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one (PubChem CID 129153523) has the molecular formula C29H35Cl2NO4 and a molecular weight of 532.51 g/mol. Its IUPAC name is (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one
PubChem CID129153523
Molecular FormulaC29H35Cl2NO4
Molecular Weight532.51 g/mol
Exact Mass531.19
IUPAC Name(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one
SMILESCC[C@@H](C1CCCCO1)N1C(=O)C(CC(O)CO)=C(C)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H35Cl2NO4/c1-3-25(26-9-4-5-14-36-26)32-28(19-10-12-21(30)13-11-19)27(20-7-6-8-22(31)15-20)18(2)24(29(32)35)16-23(34)17-33/h6-8,10-13,15,23,25-28,33-34H,3-5,9,14,16-17H2,1-2H3/t23?,25-,26?,27+,28+/m0/s1
InChIKeyISMRDFXRKGRTGF-DFCCARFCSA-N
XLogP6.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one with MolForge

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Related Compounds

(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
CID 70644590
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid
CID 118712494
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(oxolan-2-yl)propyl]piperidin-3-yl]acetic acid
CID 153267394
(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
CID 138641760
2-[(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfonylanilino)ethyl]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetic acid
CID 129153562
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxypentan-2-yl)morpholin-3-one
CID 123534629
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxypentan-2-yl]morpholin-3-one
CID 90347762
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
CID 123959428

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one?
The IUPAC name of (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one (CID 129153523) is (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one is CC[C@@H](C1CCCCO1)N1C(=O)C(CC(O)CO)=C(C)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one?
The InChIKey is ISMRDFXRKGRTGF-DFCCARFCSA-N. The full InChI is InChI=1S/C29H35Cl2NO4/c1-3-25(26-9-4-5-14-36-26)32-28(19-10-12-21(30)13-11-19)27(20-7-6-8-22(31)15-20)18(2)24(29(32)35)16-23(34)17-33/h6-8,10-13,15,23,25-28,33-34H,3-5,9,14,16-17H2,1-2H3/t23?,25-,26?,27+,28+/m0/s1.
What are the key properties of (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one?
(2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one has a molecular weight of 532.51 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2,3-dihydroxypropyl)-4-methyl-1-[(1S)-1-(oxan-2-yl)propyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 129153523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).