1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one

C21H21NO4 — CID 90334997

IUPAC1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-16(23)13-19-20(14-5-9-17(24-2)10-6-14)21(22-26-19)15-7-11-18(25-3)12-8-15/h5-12H,4,13H2,1-3H3
InChIKeyUQUDPGAXBUNDNB-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.55
Rot. Bonds7

About 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one

1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one (PubChem CID 90334997) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
PubChem CID90334997
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-16(23)13-19-20(14-5-9-17(24-2)10-6-14)21(22-26-19)15-7-11-18(25-3)12-8-15/h5-12H,4,13H2,1-3H3
InChIKeyUQUDPGAXBUNDNB-UHFFFAOYSA-N
XLogP4.55
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2-aminoacetyl)amino]methyl]-2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 155773356
2-[4-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide
CID 171990986
2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-(2,4-dimethylhexan-2-yl)acetamide;molecular hydrogen
CID 145389293
(111C)methyl 2-[4-(4-(111C)methoxyphenyl)-3-(4-(112C)methoxyphenyl)-1,2-oxazol-5-yl]-2-(111C)methyl(312C)propanoate
CID 77105395
2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[4-[4-[(6Z,9Z,12Z,15Z)-2-oxohenicosa-6,9,12,15-tetraenyl]phenyl]phenyl]acetamide
CID 158392907
methyl 2-[3-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2-oxazol-5-yl]propanoate
CID 16640377
4-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol
CID 135855800
1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 103399766
N-(4-aminobutyl)-2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide;(5Z,8Z,11Z,14Z)-N-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butyl]icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane
CID 161487284
3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid
CID 87260755
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dipropylacetamide
CID 110416420
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one?
The IUPAC name of 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one (CID 90334997) is 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one is CCC(=O)Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one?
The InChIKey is UQUDPGAXBUNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-16(23)13-19-20(14-5-9-17(24-2)10-6-14)21(22-26-19)15-7-11-18(25-3)12-8-15/h5-12H,4,13H2,1-3H3.
What are the key properties of 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one?
1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 351.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 90334997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).