4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid

C40H40N4O6 — CID 159478088

IUPAC4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCOc1cccc(CCC(C)=O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CCc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C29H26N4O4.C11H14O2/c1-20-25(30-28(37-20)22-10-4-2-5-11-22)17-18-36-24-14-8-9-21(19-24)15-16-26-27(29(34)35)32-33(31-26)23-12-6-3-7-13-23;1-9(12)6-7-10-4-3-5-11(8-10)13-2/h2-14,19H,15-18H2,1H3,(H,34,35);3-5,8H,6-7H2,1-2H3
InChIKeyLWQJTJCXPOYCAW-UHFFFAOYSA-N
MW672.78 g/mol
LogP7.55
Rot. Bonds14

About 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid

4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 159478088) has the molecular formula C40H40N4O6 and a molecular weight of 672.78 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
PubChem CID159478088
Molecular FormulaC40H40N4O6
Molecular Weight672.78 g/mol
Exact Mass672.29
IUPAC Name4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCOc1cccc(CCC(C)=O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CCc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C29H26N4O4.C11H14O2/c1-20-25(30-28(37-20)22-10-4-2-5-11-22)17-18-36-24-14-8-9-21(19-24)15-16-26-27(29(34)35)32-33(31-26)23-12-6-3-7-13-23;1-9(12)6-7-10-4-3-5-11(8-10)13-2/h2-14,19H,15-18H2,1H3,(H,34,35);3-5,8H,6-7H2,1-2H3
InChIKeyLWQJTJCXPOYCAW-UHFFFAOYSA-N
XLogP7.55
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 157460669
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol
CID 159590366
2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 44565059
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
CID 22169941
methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
CID 59026451
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
methyl 2-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methylsulfanyl]acetate
CID 58859472
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylate
CID 23402705

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (CID 159478088) is 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is COc1cccc(CCC(C)=O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CCc2nn(-c3ccccc3)nc2C(=O)O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The InChIKey is LWQJTJCXPOYCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C11H14O2/c1-20-25(30-28(37-20)22-10-4-2-5-11-22)17-18-36-24-14-8-9-21(19-24)15-16-26-27(29(34)35)32-33(31-26)23-12-6-3-7-13-23;1-9(12)6-7-10-4-3-5-11(8-10)13-2/h2-14,19H,15-18H2,1H3,(H,34,35);3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 672.78 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 159478088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).