4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid

C21H14ClN3O4 — CID 9040934

IUPAC4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid
SMILESCc1onc(-c2ccccc2)c1-c1nnc(/C(Cl)=C/c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H14ClN3O4/c1-12-17(18(25-29-12)14-5-3-2-4-6-14)20-24-23-19(28-20)16(22)11-13-7-9-15(10-8-13)21(26)27/h2-11H,1H3,(H,26,27)/b16-11-
InChIKeyTWANHVFVFQFOBM-WJDWOHSUSA-N
MW407.81 g/mol
LogP5.14
Rot. Bonds5

About 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid

4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid (PubChem CID 9040934) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid
PubChem CID9040934
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid
SMILESCc1onc(-c2ccccc2)c1-c1nnc(/C(Cl)=C/c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H14ClN3O4/c1-12-17(18(25-29-12)14-5-3-2-4-6-14)20-24-23-19(28-20)16(22)11-13-7-9-15(10-8-13)21(26)27/h2-11H,1H3,(H,26,27)/b16-11-
InChIKeyTWANHVFVFQFOBM-WJDWOHSUSA-N
XLogP5.14
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]phenol
CID 9040965
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
4-[(Z)-2-chloro-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 8727097
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazole
CID 16722696
4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)benzamide
CID 16723002
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55366183
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
CID 55385521
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 58833256
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926276

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid (CID 9040934) is 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid is Cc1onc(-c2ccccc2)c1-c1nnc(/C(Cl)=C/c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid?
The InChIKey is TWANHVFVFQFOBM-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-12-17(18(25-29-12)14-5-3-2-4-6-14)20-24-23-19(28-20)16(22)11-13-7-9-15(10-8-13)21(26)27/h2-11H,1H3,(H,26,27)/b16-11-.
What are the key properties of 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid?
4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid has a molecular weight of 407.81 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 9040934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).