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

C30H26N4O4 — CID 66579302

IUPACethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4nnc(-c5ccccc5)o4)cc3)cc2)CC1
InChIInChI=1S/C30H26N4O4/c1-3-36-28(35)30(17-18-30)24-15-13-21(14-16-24)20-9-11-22(12-10-20)26-25(19(2)34-38-26)31-29-33-32-27(37-29)23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,31,33)
InChIKeyZDSZYMLPVVQPIY-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.71
Rot. Bonds8

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

ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66579302) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66579302
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4nnc(-c5ccccc5)o4)cc3)cc2)CC1
InChIInChI=1S/C30H26N4O4/c1-3-36-28(35)30(17-18-30)24-15-13-21(14-16-24)20-9-11-22(12-10-20)26-25(19(2)34-38-26)31-29-33-32-27(37-29)23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,31,33)
InChIKeyZDSZYMLPVVQPIY-UHFFFAOYSA-N
XLogP6.71
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66579302) is ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4nnc(-c5ccccc5)o4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ZDSZYMLPVVQPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-3-36-28(35)30(17-18-30)24-15-13-21(14-16-24)20-9-11-22(12-10-20)26-25(19(2)34-38-26)31-29-33-32-27(37-29)23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,31,33).
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66579302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).