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

C29H26N4O4 — CID 66579337

IUPACethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C29H26N4O4/c1-3-35-25(34)18-11-20-9-12-21(13-10-20)22-14-16-23(17-15-22)27-26(19(2)33-37-27)30-29-32-31-28(36-29)24-7-5-4-6-8-24/h4-10,12-17H,3,11,18H2,1-2H3,(H,30,32)
InChIKeySNPFAQRRGQQQDK-UHFFFAOYSA-N
MW494.55 g/mol
LogP6.61
Rot. Bonds9

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

ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (PubChem CID 66579337) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
PubChem CID66579337
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Nameethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C29H26N4O4/c1-3-35-25(34)18-11-20-9-12-21(13-10-20)22-14-16-23(17-15-22)27-26(19(2)33-37-27)30-29-32-31-28(36-29)24-7-5-4-6-8-24/h4-10,12-17H,3,11,18H2,1-2H3,(H,30,32)
InChIKeySNPFAQRRGQQQDK-UHFFFAOYSA-N
XLogP6.61
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
Sodium (R)-2-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetate
CID 53303875
{3-Methyl-5-[4'-(2H-tetrazol-5-ylmethyl)-biphenyl-4-yl]-isoxazol-4-yl}-carbamic acid (R)-1-(2-fluoro-phenyl)-ethyl ester
CID 46239204
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 50923687
2-(2-fluorophenyl)ethyl N-[5-methyl-3-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 66963393
2-[5-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetic acid
CID 66964572
2-[5-[4-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetic acid
CID 66964573
methyl 2-[5-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
CID 66964893
(4'-{4-[1-(2,5-Difluoro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-biphenyl-4-yl)-acetic acid ethyl ester
CID 67350266
ethyl 2-[4-[4-[4-[[(1S)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350848
Ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350850
(4'-{4-[1-(2,6-Difluoro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-biphenyl-4-yl)-acetic acid ethyl ester
CID 67350897

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (CID 66579337) is ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The InChIKey is SNPFAQRRGQQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-3-35-25(34)18-11-20-9-12-21(13-10-20)22-14-16-23(17-15-22)27-26(19(2)33-37-27)30-29-32-31-28(36-29)24-7-5-4-6-8-24/h4-10,12-17H,3,11,18H2,1-2H3,(H,30,32).
What are the key properties of ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate has a molecular weight of 494.55 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is sourced from PubChem (CID 66579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).