(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one

C20H17Cl2NO3 — CID 154714995

IUPAC(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
SMILESC=C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C20H17Cl2NO3/c1-4-15(13-7-10-16(21)17(22)11-13)20(2)19(24)23-18(26-20)12-5-8-14(25-3)9-6-12/h4-11,15H,1H2,2-3H3/t15-,20-/m1/s1
InChIKeyOVVITZQTVKMEOE-FOIQADDNSA-N
MW390.27 g/mol
LogP5.03
Rot. Bonds5

About (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one

(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one (PubChem CID 154714995) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
PubChem CID154714995
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
SMILESC=C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C20H17Cl2NO3/c1-4-15(13-7-10-16(21)17(22)11-13)20(2)19(24)23-18(26-20)12-5-8-14(25-3)9-6-12/h4-11,15H,1H2,2-3H3/t15-,20-/m1/s1
InChIKeyOVVITZQTVKMEOE-FOIQADDNSA-N
XLogP5.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The IUPAC name of (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one (CID 154714995) is (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The canonical SMILES for (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one is C=C[C@H](c1ccc(Cl)c(Cl)c1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O.
What is the InChIKey of (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The InChIKey is OVVITZQTVKMEOE-FOIQADDNSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-4-15(13-7-10-16(21)17(22)11-13)20(2)19(24)23-18(26-20)12-5-8-14(25-3)9-6-12/h4-11,15H,1H2,2-3H3/t15-,20-/m1/s1.
What are the key properties of (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
(5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one has a molecular weight of 390.27 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1-(3,4-dichlorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one is sourced from PubChem (CID 154714995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).