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

C43H44Cl2N2O6 — CID 159219902

IUPAC(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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.C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C24H26ClNO3.C19H18ClNO3/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;1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14/h4-11,13-14,17,20,22H,12,15H2,1-3H3;2-8,10-11,13,18H,9,12H2,1H3/t17-,20-,22-;13-,18-/m11/s1
InChIKeyKRNZELOYTSWGKF-KKRNDVAJSA-N
MW755.74 g/mol
LogP10.34
Rot. Bonds10

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-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 159219902) has the molecular formula C43H44Cl2N2O6 and a molecular weight of 755.74 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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID159219902
Molecular FormulaC43H44Cl2N2O6
Molecular Weight755.74 g/mol
Exact Mass754.26
IUPAC Name(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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.C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C24H26ClNO3.C19H18ClNO3/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;1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14/h4-11,13-14,17,20,22H,12,15H2,1-3H3;2-8,10-11,13,18H,9,12H2,1H3/t17-,20-,22-;13-,18-/m11/s1
InChIKeyKRNZELOYTSWGKF-KKRNDVAJSA-N
XLogP10.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 159219902) is (4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-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.C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1.
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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KRNZELOYTSWGKF-KKRNDVAJSA-N. The full InChI is InChI=1S/C24H26ClNO3.C19H18ClNO3/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;1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14/h4-11,13-14,17,20,22H,12,15H2,1-3H3;2-8,10-11,13,18H,9,12H2,1H3/t17-,20-,22-;13-,18-/m11/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-[3-(4-chlorophenyl)propanoyl]-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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 755.74 g/mol, XLogP of 10.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159219902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).