2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid

C41H40N2O5 — CID 70204723

IUPAC2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCNC(=O)c2cccc(CC3CCCC=C3c3nc(-c4ccccc4)c(-c4ccccc4)o3)c2)cc1)C(=O)O
InChIInChI=1S/C41H40N2O5/c1-2-36(41(45)46)47-34-22-20-28(21-23-34)24-25-42-39(44)33-18-11-12-29(27-33)26-32-17-9-10-19-35(32)40-43-37(30-13-5-3-6-14-30)38(48-40)31-15-7-4-8-16-31/h3-8,11-16,18-23,27,32,36H,2,9-10,17,24-26H2,1H3,(H,42,44)(H,45,46)
InChIKeyCPUQZWBSTYYKJP-UHFFFAOYSA-N
MW640.78 g/mol
LogP8.65
Rot. Bonds13

About 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid

2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid (PubChem CID 70204723) has the molecular formula C41H40N2O5 and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid
PubChem CID70204723
Molecular FormulaC41H40N2O5
Molecular Weight640.78 g/mol
Exact Mass640.29
IUPAC Name2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCNC(=O)c2cccc(CC3CCCC=C3c3nc(-c4ccccc4)c(-c4ccccc4)o3)c2)cc1)C(=O)O
InChIInChI=1S/C41H40N2O5/c1-2-36(41(45)46)47-34-22-20-28(21-23-34)24-25-42-39(44)33-18-11-12-29(27-33)26-32-17-9-10-19-35(32)40-43-37(30-13-5-3-6-14-30)38(48-40)31-15-7-4-8-16-31/h3-8,11-16,18-23,27,32,36H,2,9-10,17,24-26H2,1H3,(H,42,44)(H,45,46)
InChIKeyCPUQZWBSTYYKJP-UHFFFAOYSA-N
XLogP8.65
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenyl]-3-oxo-2-(2-phenylethylamino)propanoic acid
CID 18459154
5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid
CID 21196533
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
3-(6-methoxypyridazin-3-yl)-N-(2-phenylethyl)benzamide
CID 134803345
N-(2-phenylethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133161448
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(methoxymethyl)benzamide
CID 51201923
3-(benzenesulfonamido)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 38502452
3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
CID 154641315
N-[2-(4-methoxyphenyl)ethyl]-4-phenylthiadiazole-5-carboxamide
CID 45495678
3-(2,6-dichlorophenyl)-N-(2-phenylethyl)benzamide
CID 86048215
5-methyl-3-phenyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 33157326

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid (CID 70204723) is 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid is CCC(Oc1ccc(CCNC(=O)c2cccc(CC3CCCC=C3c3nc(-c4ccccc4)c(-c4ccccc4)o3)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid?
The InChIKey is CPUQZWBSTYYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O5/c1-2-36(41(45)46)47-34-22-20-28(21-23-34)24-25-42-39(44)33-18-11-12-29(27-33)26-32-17-9-10-19-35(32)40-43-37(30-13-5-3-6-14-30)38(48-40)31-15-7-4-8-16-31/h3-8,11-16,18-23,27,32,36H,2,9-10,17,24-26H2,1H3,(H,42,44)(H,45,46).
What are the key properties of 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid?
2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid has a molecular weight of 640.78 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzoyl]amino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 70204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).