ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C36H34N2O4 — CID 161400736

IUPACethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4cccc(OCCc5ccccc5)n4)cc3)cc2)CC1
InChIInChI=1S/C36H34N2O4/c1-3-40-35(39)36(21-22-36)30-18-16-28(17-19-30)27-12-14-29(15-13-27)34-32(25(2)38-42-34)24-31-10-7-11-33(37-31)41-23-20-26-8-5-4-6-9-26/h4-19H,3,20-24H2,1-2H3
InChIKeyVUEXVTKZVCXHNN-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.52
Rot. Bonds11

About ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 161400736) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID161400736
Molecular FormulaC36H34N2O4
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4cccc(OCCc5ccccc5)n4)cc3)cc2)CC1
InChIInChI=1S/C36H34N2O4/c1-3-40-35(39)36(21-22-36)30-18-16-28(17-19-30)27-12-14-29(15-13-27)34-32(25(2)38-42-34)24-31-10-7-11-33(37-31)41-23-20-26-8-5-4-6-9-26/h4-19H,3,20-24H2,1-2H3
InChIKeyVUEXVTKZVCXHNN-UHFFFAOYSA-N
XLogP7.52
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[4-[3-methyl-4-[(6-pyrazol-1-yl-2-pyridinyl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 158841087
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579962
ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 159453569
ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578237
ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578752
ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578355
ethyl 1-[4-[4-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 67479593
ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577743
ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578101
ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578145
ethyl 1-[4-[4-[3-methyl-4-[(6-phenoxy-2-pyridinyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66581271
ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 147032693

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 161400736) is ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cc4cccc(OCCc5ccccc5)n4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VUEXVTKZVCXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-3-40-35(39)36(21-22-36)30-18-16-28(17-19-30)27-12-14-29(15-13-27)34-32(25(2)38-42-34)24-31-10-7-11-33(37-31)41-23-20-26-8-5-4-6-9-26/h4-19H,3,20-24H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 161400736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).