4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol

C26H21NO4 — CID 135510910

IUPAC4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol
SMILESCOc1ccc(-c2c(-c3cc(CC#Cc4ccccc4)c(O)cc3O)noc2C)cc1
InChIInChI=1S/C26H21NO4/c1-17-25(19-11-13-21(30-2)14-12-19)26(27-31-17)22-15-20(23(28)16-24(22)29)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-16,28-29H,10H2,1-2H3
InChIKeyGTBLQEQUXJVPNM-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.33
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol

4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol (PubChem CID 135510910) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol
PubChem CID135510910
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol
SMILESCOc1ccc(-c2c(-c3cc(CC#Cc4ccccc4)c(O)cc3O)noc2C)cc1
InChIInChI=1S/C26H21NO4/c1-17-25(19-11-13-21(30-2)14-12-19)26(27-31-17)22-15-20(23(28)16-24(22)29)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-16,28-29H,10H2,1-2H3
InChIKeyGTBLQEQUXJVPNM-UHFFFAOYSA-N
XLogP5.33
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
5-(5-Ethyl-2-hydroxy-4-methoxyphenyl)-4-(4-methoxyphenyl)isoxazole
CID 927908
4-Ethyl-5-methoxy-2-[4-phenyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
CID 1402231
3-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-5-isoxazolecarboxylic acid
CID 145916476
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 727517
6-Methoxy-3-phenylbenzo[d]isoxazole
CID 3286009
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 17894227
2-(4-(3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid
CID 18702001
5-(2-Hydroxyethyl)-3,4-bis(4-methoxyphenyl)isoxazole
CID 18998922
3-{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid
CID 44383889

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol?
The IUPAC name of 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol (CID 135510910) is 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol is COc1ccc(-c2c(-c3cc(CC#Cc4ccccc4)c(O)cc3O)noc2C)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol?
The InChIKey is GTBLQEQUXJVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c1-17-25(19-11-13-21(30-2)14-12-19)26(27-31-17)22-15-20(23(28)16-24(22)29)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-16,28-29H,10H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol?
4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol has a molecular weight of 411.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-(3-phenylprop-2-ynyl)benzene-1,3-diol is sourced from PubChem (CID 135510910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).