methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate

C35H31FO4 — CID 139620321

IUPACmethyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC=Cc1ccccc1C#CC(=O)OC
InChIInChI=1S/C35H31FO4/c1-3-27-23-32(30-16-19-31(36)20-17-30)34(40-25-26-11-5-4-6-12-26)24-33(27)39-22-10-9-15-28-13-7-8-14-29(28)18-21-35(37)38-2/h4-9,11-17,19-20,23-24H,3,10,22,25H2,1-2H3
InChIKeyMXWAVGZLXFMNDP-UHFFFAOYSA-N
MW534.63 g/mol
LogP7.64
Rot. Bonds10

About methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate

methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate (PubChem CID 139620321) has the molecular formula C35H31FO4 and a molecular weight of 534.63 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate
PubChem CID139620321
Molecular FormulaC35H31FO4
Molecular Weight534.63 g/mol
Exact Mass534.22
IUPAC Namemethyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC=Cc1ccccc1C#CC(=O)OC
InChIInChI=1S/C35H31FO4/c1-3-27-23-32(30-16-19-31(36)20-17-30)34(40-25-26-11-5-4-6-12-26)24-33(27)39-22-10-9-15-28-13-7-8-14-29(28)18-21-35(37)38-2/h4-9,11-17,19-20,23-24H,3,10,22,25H2,1-2H3
InChIKeyMXWAVGZLXFMNDP-UHFFFAOYSA-N
XLogP7.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate with MolForge

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Related Compounds

3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
CID 19375856
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
CID 10840451
4-ethyl-5-[5-(4-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 91025622
4-(2-phenylmethoxyphenyl)but-3-en-1-ol
CID 54307612
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
ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
CID 11802820
7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
CID 10671469
2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54539327
benzyl N-[3-(4-fluorophenyl)-4-propoxyphenyl]carbamate
CID 134391717
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092
3-(4-ethyl-2-phenylmethoxyphenyl)prop-2-en-1-ol
CID 69057883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate (CID 139620321) is methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC=Cc1ccccc1C#CC(=O)OC.
What is the InChIKey of methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate?
The InChIKey is MXWAVGZLXFMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FO4/c1-3-27-23-32(30-16-19-31(36)20-17-30)34(40-25-26-11-5-4-6-12-26)24-33(27)39-22-10-9-15-28-13-7-8-14-29(28)18-21-35(37)38-2/h4-9,11-17,19-20,23-24H,3,10,22,25H2,1-2H3.
What are the key properties of methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate?
methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate has a molecular weight of 534.63 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate is sourced from PubChem (CID 139620321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).