1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H24N4O4 — CID 52915193

IUPAC1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C29H24N4O4/c1-2-23-24(30-28-32-31-26(36-28)21-6-4-3-5-7-21)25(37-33-23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)29(16-17-29)27(34)35/h3-15H,2,16-17H2,1H3,(H,30,32)(H,34,35)
InChIKeyXWGQFDBGHFAIIG-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.48
Rot. Bonds8

About 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915193) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915193
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C29H24N4O4/c1-2-23-24(30-28-32-31-26(36-28)21-6-4-3-5-7-21)25(37-33-23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)29(16-17-29)27(34)35/h3-15H,2,16-17H2,1H3,(H,30,32)(H,34,35)
InChIKeyXWGQFDBGHFAIIG-UHFFFAOYSA-N
XLogP6.48
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915193) is 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XWGQFDBGHFAIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-2-23-24(30-28-32-31-26(36-28)21-6-4-3-5-7-21)25(37-33-23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)29(16-17-29)27(34)35/h3-15H,2,16-17H2,1H3,(H,30,32)(H,34,35).
What are the key properties of 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).