3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid

C25H20ClN3O6 — CID 175168920

IUPAC3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)OCc1ccc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)c(Cl)c1
InChIInChI=1S/C25H20ClN3O6/c26-20-12-15(14-33-25(32)21(27)13-22(30)31)6-11-19(20)23-28-24(35-29-23)16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12,21H,13-14,27H2,(H,30,31)
InChIKeyBNMNPMPVXNNCKG-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.69
Rot. Bonds9

About 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid

3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid (PubChem CID 175168920) has the molecular formula C25H20ClN3O6 and a molecular weight of 493.90 g/mol. Its IUPAC name is 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid
PubChem CID175168920
Molecular FormulaC25H20ClN3O6
Molecular Weight493.90 g/mol
Exact Mass493.10
IUPAC Name3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)OCc1ccc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)c(Cl)c1
InChIInChI=1S/C25H20ClN3O6/c26-20-12-15(14-33-25(32)21(27)13-22(30)31)6-11-19(20)23-28-24(35-29-23)16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12,21H,13-14,27H2,(H,30,31)
InChIKeyBNMNPMPVXNNCKG-UHFFFAOYSA-N
XLogP4.69
TPSA137.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride
CID 175165347
3-(4-ethylthiophen-2-yl)-5-(4-phenoxyphenyl)-1,2,4-oxadiazole
CID 173089930
[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175171985
3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 11290188
3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 172890266
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
[3-[[3-chloro-4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutyl] formate
CID 175262724
(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571329
2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid
CID 68618654
2-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23010460

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid (CID 175168920) is 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)OCc1ccc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)c(Cl)c1.
What is the InChIKey of 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is BNMNPMPVXNNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O6/c26-20-12-15(14-33-25(32)21(27)13-22(30)31)6-11-19(20)23-28-24(35-29-23)16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12,21H,13-14,27H2,(H,30,31).
What are the key properties of 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid?
3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 493.90 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 175168920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).