2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid

C34H31F2N3O4 — CID 121459714

IUPAC2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C)cc4)c(=O)n3-c3cc(F)ccc3F)cc2)cc1CC(=O)O
InChIInChI=1S/C34H31F2N3O4/c1-3-43-31-18-13-25(19-26(31)20-33(40)41)24-11-9-23(10-12-24)5-4-6-32-37-39(28-15-7-22(2)8-16-28)34(42)38(32)30-21-27(35)14-17-29(30)36/h7-19,21H,3-6,20H2,1-2H3,(H,40,41)
InChIKeyIOHSVGKMQVYSNB-UHFFFAOYSA-N
MW583.63 g/mol
LogP6.48
Rot. Bonds11

About 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid

2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid (PubChem CID 121459714) has the molecular formula C34H31F2N3O4 and a molecular weight of 583.63 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
PubChem CID121459714
Molecular FormulaC34H31F2N3O4
Molecular Weight583.63 g/mol
Exact Mass583.23
IUPAC Name2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C)cc4)c(=O)n3-c3cc(F)ccc3F)cc2)cc1CC(=O)O
InChIInChI=1S/C34H31F2N3O4/c1-3-43-31-18-13-25(19-26(31)20-33(40)41)24-11-9-23(10-12-24)5-4-6-32-37-39(28-15-7-22(2)8-16-28)34(42)38(32)30-21-27(35)14-17-29(30)36/h7-19,21H,3-6,20H2,1-2H3,(H,40,41)
InChIKeyIOHSVGKMQVYSNB-UHFFFAOYSA-N
XLogP6.48
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic 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

2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 91663316
2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 121459741
2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 155543520
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
CID 137003839
2-[4-[1-(2,5-difluorophenyl)-5-ethoxy-6-oxo-3-pyridinyl]-2-fluorophenyl]acetamide
CID 140670919
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
1-[3,5-bis(4-hexylphenyl)phenyl]-3-(2,4-difluorophenyl)-5-propyl-1,2,4-triazole
CID 140803240
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid (CID 121459714) is 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C)cc4)c(=O)n3-c3cc(F)ccc3F)cc2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
The InChIKey is IOHSVGKMQVYSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4/c1-3-43-31-18-13-25(19-26(31)20-33(40)41)24-11-9-23(10-12-24)5-4-6-32-37-39(28-15-7-22(2)8-16-28)34(42)38(32)30-21-27(35)14-17-29(30)36/h7-19,21H,3-6,20H2,1-2H3,(H,40,41).
What are the key properties of 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid?
2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid has a molecular weight of 583.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-(2,5-difluorophenyl)-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid is sourced from PubChem (CID 121459714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).