(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one

C21H21NO4 — CID 101340930

IUPAC(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
SMILESC=C[C@@H](c1ccc(OC)cc1OC)[C@@]1(C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C21H21NO4/c1-5-17(16-12-11-15(24-3)13-18(16)25-4)21(2)20(23)22-19(26-21)14-9-7-6-8-10-14/h5-13,17H,1H2,2-4H3/t17-,21+/m0/s1
InChIKeyMNLDUAMIRKSHSX-LAUBAEHRSA-N
MW351.40 g/mol
LogP3.74
Rot. Bonds6

About (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one

(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one (PubChem CID 101340930) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
PubChem CID101340930
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
SMILESC=C[C@@H](c1ccc(OC)cc1OC)[C@@]1(C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C21H21NO4/c1-5-17(16-12-11-15(24-3)13-18(16)25-4)21(2)20(23)22-19(26-21)14-9-7-6-8-10-14/h5-13,17H,1H2,2-4H3/t17-,21+/m0/s1
InChIKeyMNLDUAMIRKSHSX-LAUBAEHRSA-N
XLogP3.74
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-(4-methoxyphenyl)-5-methyl-5-[(1R)-1-(4-methylphenyl)prop-2-enyl]-1,3-oxazol-4-one
CID 154713578
(5R)-5-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
CID 154714991
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
CID 87647000
1-chloro-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 116962062
1-(1-chloro-2,2-difluoroethyl)-2,4-dimethoxybenzene
CID 103514415
2-(1-benzofuran-2-yl)-2-(2,4-dimethoxyphenyl)acetaldehyde
CID 91807684
4-[[5-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4280278
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
(5R)-2,5-diphenyl-5-propan-2-yl-1,3-oxazol-4-one
CID 171341368
(1R)-N-[1-(2,4-dimethoxyphenyl)ethyl]-1-phenylethanamine
CID 81350448
N-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2,4-dimethoxyaniline
CID 135014871

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one?
The IUPAC name of (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one (CID 101340930) is (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one?
The canonical SMILES for (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one is C=C[C@@H](c1ccc(OC)cc1OC)[C@@]1(C)OC(c2ccccc2)=NC1=O.
What is the InChIKey of (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one?
The InChIKey is MNLDUAMIRKSHSX-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H21NO4/c1-5-17(16-12-11-15(24-3)13-18(16)25-4)21(2)20(23)22-19(26-21)14-9-7-6-8-10-14/h5-13,17H,1H2,2-4H3/t17-,21+/m0/s1.
What are the key properties of (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one?
(5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one has a molecular weight of 351.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1-(2,4-dimethoxyphenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one is sourced from PubChem (CID 101340930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).