ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol

C21H25NO4 — CID 142932008

IUPACethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol
SMILESCC.COc1ccc(-c2c(C)noc2C2=CC(C)=C(O)C=C(O)C2)cc1
InChIInChI=1S/C19H19NO4.C2H6/c1-11-8-14(9-15(21)10-17(11)22)19-18(12(2)20-24-19)13-4-6-16(23-3)7-5-13;1-2/h4-8,10,21-22H,9H2,1-3H3;1-2H3
InChIKeyQUURNGDVFIMTBC-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.75
Rot. Bonds3

About ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol

ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol (PubChem CID 142932008) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol.

Molecular Properties

Compound Nameethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol
PubChem CID142932008
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol
SMILESCC.COc1ccc(-c2c(C)noc2C2=CC(C)=C(O)C=C(O)C2)cc1
InChIInChI=1S/C19H19NO4.C2H6/c1-11-8-14(9-15(21)10-17(11)22)19-18(12(2)20-24-19)13-4-6-16(23-3)7-5-13;1-2/h4-8,10,21-22H,9H2,1-3H3;1-2H3
InChIKeyQUURNGDVFIMTBC-UHFFFAOYSA-N
XLogP5.75
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 143777991
5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-phenylphenol
CID 142932039
4-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol
CID 135855800
3-[5-(4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302127
[5-(4-methoxyphenyl)-4-methyl-1,2-oxazol-3-yl]methanol
CID 54846669
4-[4-[6-(4-methoxyphenyl)-2-phenylpyrimidin-4-yl]phenyl]-3,5-dimethyl-1,2-oxazole
CID 118721631
4-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 135650271
4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide
CID 143777990
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
4-(4-methoxyphenyl)-3H-furan-2-one
CID 21272085
ethane;4-(4-methoxyphenyl)phenol
CID 161219857
5-(4-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 92757648

Frequently Asked Questions

What is the IUPAC name of ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol?
The IUPAC name of ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol (CID 142932008) is ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol.
What is the SMILES notation for ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol?
The canonical SMILES for ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol is CC.COc1ccc(-c2c(C)noc2C2=CC(C)=C(O)C=C(O)C2)cc1.
What is the InChIKey of ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol?
The InChIKey is QUURNGDVFIMTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4.C2H6/c1-11-8-14(9-15(21)10-17(11)22)19-18(12(2)20-24-19)13-4-6-16(23-3)7-5-13;1-2/h4-8,10,21-22H,9H2,1-3H3;1-2H3.
What are the key properties of ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol?
ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol has a molecular weight of 355.43 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-4-methylcyclohepta-1,3,5-triene-1,3-diol is sourced from PubChem (CID 142932008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).