methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate

C35H37IO6 — CID 142063981

IUPACmethyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(I)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C35H37IO6/c1-4-13-27-30(18-11-19-31(27)42-32-17-10-9-16-28(32)35(37)38-3)39-20-12-21-40-33-23-34(29(36)22-26(33)5-2)41-24-25-14-7-6-8-15-25/h6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3
InChIKeyUDEAZGRWCOZIIV-UHFFFAOYSA-N
MW680.58 g/mol
LogP8.81
Rot. Bonds15

About methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate (PubChem CID 142063981) has the molecular formula C35H37IO6 and a molecular weight of 680.58 g/mol. Its IUPAC name is methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
PubChem CID142063981
Molecular FormulaC35H37IO6
Molecular Weight680.58 g/mol
Exact Mass680.16
IUPAC Namemethyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(I)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C35H37IO6/c1-4-13-27-30(18-11-19-31(27)42-32-17-10-9-16-28(32)35(37)38-3)39-20-12-21-40-33-23-34(29(36)22-26(33)5-2)41-24-25-14-7-6-8-15-25/h6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3
InChIKeyUDEAZGRWCOZIIV-UHFFFAOYSA-N
XLogP8.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159291327
methyl 2-[3-[3-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-2-ethyl-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate
CID 72652469
[(Z)-N-carbonobromidimidoyl-C-[5-ethyl-4-[3-[3-(2-methoxycarbonylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]carbonimidoyl]sulfanium
CID 142063778
methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159355353
methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063876
methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 158646471
sodium;1-(3-chloropropoxy)-2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxybenzene;2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-(3-hydroxy-2-propylphenoxy)benzoate
CID 159684297
2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 22666249
2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 22666252
1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
CID 160755707
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate?
The IUPAC name of methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate (CID 142063981) is methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate?
The canonical SMILES for methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(I)cc2CC)cccc1Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate?
The InChIKey is UDEAZGRWCOZIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37IO6/c1-4-13-27-30(18-11-19-31(27)42-32-17-10-9-16-28(32)35(37)38-3)39-20-12-21-40-33-23-34(29(36)22-26(33)5-2)41-24-25-14-7-6-8-15-25/h6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3.
What are the key properties of methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate?
methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate has a molecular weight of 680.58 g/mol, XLogP of 8.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 142063981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).