ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate

C40H45FN4O6 — CID 11802820

IUPACethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1c(OCCCCc2nn[nH]n2)cccc1OCCCOc1cc(OCc2ccccc2)c(-c2ccc(F)cc2)cc1CC
InChIInChI=1S/C40H45FN4O6/c1-3-30-26-34(31-17-19-32(41)20-18-31)38(51-28-29-12-6-5-7-13-29)27-37(30)50-25-11-24-49-36-15-10-14-35(33(36)21-22-40(46)47-4-2)48-23-9-8-16-39-42-44-45-43-39/h5-7,10,12-15,17-20,26-27H,3-4,8-9,11,16,21-25,28H2,1-2H3,(H,42,43,44,45)
InChIKeyOMBHTYWIQXGDSE-UHFFFAOYSA-N
MW696.82 g/mol
LogP7.89
Rot. Bonds21

About ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate

ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate (PubChem CID 11802820) has the molecular formula C40H45FN4O6 and a molecular weight of 696.82 g/mol. Its IUPAC name is ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
PubChem CID11802820
Molecular FormulaC40H45FN4O6
Molecular Weight696.82 g/mol
Exact Mass696.33
IUPAC Nameethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1c(OCCCCc2nn[nH]n2)cccc1OCCCOc1cc(OCc2ccccc2)c(-c2ccc(F)cc2)cc1CC
InChIInChI=1S/C40H45FN4O6/c1-3-30-26-34(31-17-19-32(41)20-18-31)38(51-28-29-12-6-5-7-13-29)27-37(30)50-25-11-24-49-36-15-10-14-35(33(36)21-22-40(46)47-4-2)48-23-9-8-16-39-42-44-45-43-39/h5-7,10,12-15,17-20,26-27H,3-4,8-9,11,16,21-25,28H2,1-2H3,(H,42,43,44,45)
InChIKeyOMBHTYWIQXGDSE-UHFFFAOYSA-N
XLogP7.89
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate (CID 11802820) is ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate is CCOC(=O)CCc1c(OCCCCc2nn[nH]n2)cccc1OCCCOc1cc(OCc2ccccc2)c(-c2ccc(F)cc2)cc1CC.
What is the InChIKey of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?
The InChIKey is OMBHTYWIQXGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN4O6/c1-3-30-26-34(31-17-19-32(41)20-18-31)38(51-28-29-12-6-5-7-13-29)27-37(30)50-25-11-24-49-36-15-10-14-35(33(36)21-22-40(46)47-4-2)48-23-9-8-16-39-42-44-45-43-39/h5-7,10,12-15,17-20,26-27H,3-4,8-9,11,16,21-25,28H2,1-2H3,(H,42,43,44,45).
What are the key properties of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?
ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate has a molecular weight of 696.82 g/mol, XLogP of 7.89, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate is sourced from PubChem (CID 11802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).