methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate

C35H37FO5 — CID 10721539

IUPACmethyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
SMILESCCCc1c(Cc2ccccc2C(=O)OC)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC
InChIInChI=1S/C35H37FO5/c1-4-10-29-26(21-27-11-6-7-13-30(27)35(38)39-3)12-8-14-33(29)40-19-9-20-41-34-23-32(37)31(22-24(34)5-2)25-15-17-28(36)18-16-25/h6-8,11-18,22-23,37H,4-5,9-10,19-21H2,1-3H3
InChIKeyBVIRFFKDGZBVBO-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.94
Rot. Bonds13

About methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate

methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate (PubChem CID 10721539) has the molecular formula C35H37FO5 and a molecular weight of 556.67 g/mol. Its IUPAC name is methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
PubChem CID10721539
Molecular FormulaC35H37FO5
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Namemethyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
SMILESCCCc1c(Cc2ccccc2C(=O)OC)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC
InChIInChI=1S/C35H37FO5/c1-4-10-29-26(21-27-11-6-7-13-30(27)35(38)39-3)12-8-14-33(29)40-19-9-20-41-34-23-32(37)31(22-24(34)5-2)25-15-17-28(36)18-16-25/h6-8,11-18,22-23,37H,4-5,9-10,19-21H2,1-3H3
InChIKeyBVIRFFKDGZBVBO-UHFFFAOYSA-N
XLogP7.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
CID 10745069
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225
2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
CID 10578750
methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
CID 19375778
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
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanamide
CID 140974164
5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
CID 10554772
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611
ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 142063906
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
CID 10793318
methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063876
4-ethyl-2-(4-fluorophenyl)-5-[3-[2-[2-(2H-tetrazol-5-yl)ethyl]phenoxy]propoxy]phenol
CID 10695364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate?
The IUPAC name of methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate (CID 10721539) is methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate is CCCc1c(Cc2ccccc2C(=O)OC)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC.
What is the InChIKey of methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate?
The InChIKey is BVIRFFKDGZBVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FO5/c1-4-10-29-26(21-27-11-6-7-13-30(27)35(38)39-3)12-8-14-33(29)40-19-9-20-41-34-23-32(37)31(22-24(34)5-2)25-15-17-28(36)18-16-25/h6-8,11-18,22-23,37H,4-5,9-10,19-21H2,1-3H3.
What are the key properties of methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate?
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate has a molecular weight of 556.67 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate is sourced from PubChem (CID 10721539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).