(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C24H26ClNO3 — CID 58619075

IUPAC(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)=CC[C@H](Cc1ccc(Cl)cc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H26ClNO3/c1-16(2)9-12-20(15-18-10-13-21(25)14-11-18)23(27)26-17(3)22(29-24(26)28)19-7-5-4-6-8-19/h4-11,13-14,17,20,22H,12,15H2,1-3H3/t17-,20-,22-/m1/s1
InChIKeyZDOJDUNBOXPORZ-NQSCKRDGSA-N
MW411.93 g/mol
LogP5.96
Rot. Bonds6

About (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 58619075) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID58619075
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)=CC[C@H](Cc1ccc(Cl)cc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H26ClNO3/c1-16(2)9-12-20(15-18-10-13-21(25)14-11-18)23(27)26-17(3)22(29-24(26)28)19-7-5-4-6-8-19/h4-11,13-14,17,20,22H,12,15H2,1-3H3/t17-,20-,22-/m1/s1
InChIKeyZDOJDUNBOXPORZ-NQSCKRDGSA-N
XLogP5.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one 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

(4R,5R)-5-[(S)-(3-Chloro-phenyl)-methoxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398015
Benzyl 1-acetyl-2-(4-chlorobenzyl)pyrrolidine-2-carboxylate
CID 46884647
(2R,6S,E)-6-(4-chlorobenzyl)-4-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71451242
(4R,5R)-5-[(S)-(4-Chloro-phenyl)-hydroxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397742
2-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884835
3-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884836
4-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884869
N-(4-chlorobenzyl)-2-((2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododecan-6-yl)acetamide
CID 71460282
1-Phenyl-2-(pyrrolidin-1-yl)ethyl 4-chlorobenzoate--hydrogen chloride (1/1)
CID 3066307
Acetic acid (4-chloro-phenyl)-cyclohexylcarbamoyl-methyl ester
CID 3230482
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 58619075) is (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC(C)=CC[C@H](Cc1ccc(Cl)cc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ZDOJDUNBOXPORZ-NQSCKRDGSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-16(2)9-12-20(15-18-10-13-21(25)14-11-18)23(27)26-17(3)22(29-24(26)28)19-7-5-4-6-8-19/h4-11,13-14,17,20,22H,12,15H2,1-3H3/t17-,20-,22-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 411.93 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58619075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).