ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate

C22H29NO7 — CID 59550971

IUPACethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1
InChIInChI=1S/C22H29NO7/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16/h10-12,16H,4-9,13-14H2,1-3H3
InChIKeyMLPKWVKVPDEVEE-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.40
Rot. Bonds9

About ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate

ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 59550971) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID59550971
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Nameethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1
InChIInChI=1S/C22H29NO7/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16/h10-12,16H,4-9,13-14H2,1-3H3
InChIKeyMLPKWVKVPDEVEE-UHFFFAOYSA-N
XLogP3.40
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (CID 59550971) is ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is CCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1.
What is the InChIKey of ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is MLPKWVKVPDEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16/h10-12,16H,4-9,13-14H2,1-3H3.
What are the key properties of ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 59550971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).