(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C22H25NO3 — CID 102170775

IUPAC(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(/C=C/c2ccccc2C2=N[C@@H](C(C)C)CO2)cc1OC
InChIInChI=1S/C22H25NO3/c1-15(2)19-14-26-22(23-19)18-8-6-5-7-17(18)11-9-16-10-12-20(24-3)21(13-16)25-4/h5-13,15,19H,14H2,1-4H3/b11-9+/t19-/m1/s1
InChIKeyYMYYTVZKFQVCSU-SINXNMPMSA-N
MW351.45 g/mol
LogP4.68
Rot. Bonds6

About (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 102170775) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID102170775
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(/C=C/c2ccccc2C2=N[C@@H](C(C)C)CO2)cc1OC
InChIInChI=1S/C22H25NO3/c1-15(2)19-14-26-22(23-19)18-8-6-5-7-17(18)11-9-16-10-12-20(24-3)21(13-16)25-4/h5-13,15,19H,14H2,1-4H3/b11-9+/t19-/m1/s1
InChIKeyYMYYTVZKFQVCSU-SINXNMPMSA-N
XLogP4.68
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 102170775) is (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is COc1ccc(/C=C/c2ccccc2C2=N[C@@H](C(C)C)CO2)cc1OC.
What is the InChIKey of (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is YMYYTVZKFQVCSU-SINXNMPMSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15(2)19-14-26-22(23-19)18-8-6-5-7-17(18)11-9-16-10-12-20(24-3)21(13-16)25-4/h5-13,15,19H,14H2,1-4H3/b11-9+/t19-/m1/s1.
What are the key properties of (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 351.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).