2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol

C17H17NO3 — CID 177432680

IUPAC2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
SMILESCOc1cccc([C@@H]2CC(Cc3ccccc3)=NO2)c1O
InChIInChI=1S/C17H17NO3/c1-20-15-9-5-8-14(17(15)19)16-11-13(18-21-16)10-12-6-3-2-4-7-12/h2-9,16,19H,10-11H2,1H3/t16-/m0/s1
InChIKeyDEVCRCSSLGFROS-INIZCTEOSA-N
MW283.33 g/mol
LogP3.46
Rot. Bonds4

About 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol

2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol (PubChem CID 177432680) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
PubChem CID177432680
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
SMILESCOc1cccc([C@@H]2CC(Cc3ccccc3)=NO2)c1O
InChIInChI=1S/C17H17NO3/c1-20-15-9-5-8-14(17(15)19)16-11-13(18-21-16)10-12-6-3-2-4-7-12/h2-9,16,19H,10-11H2,1H3/t16-/m0/s1
InChIKeyDEVCRCSSLGFROS-INIZCTEOSA-N
XLogP3.46
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
CID 134962986
N,N-dimethyl-3-[3-[(4-phenylmethoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
CID 89261612
2-(3,4-dihydro-2H-chromen-2-yl)-6-methoxyphenol
CID 101032427
2-methoxy-6-(3-methyloxiran-2-yl)phenol
CID 130036138
3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 102568546
2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol
CID 133119149
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
furan-2-yl-[(3R)-5-(furan-2-yl)-3-(2-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41105781
[5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol
CID 22184767
5,7-diethyl-2-(2-hydroxy-3-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 4837208
(3S,3aR,6aR)-5-benzyl-3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819754
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol?
The IUPAC name of 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol (CID 177432680) is 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol?
The canonical SMILES for 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol is COc1cccc([C@@H]2CC(Cc3ccccc3)=NO2)c1O.
What is the InChIKey of 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol?
The InChIKey is DEVCRCSSLGFROS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-15-9-5-8-14(17(15)19)16-11-13(18-21-16)10-12-6-3-2-4-7-12/h2-9,16,19H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol?
2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol has a molecular weight of 283.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol is sourced from PubChem (CID 177432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).