[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate

C47H43F3O9 — CID 90841750

IUPAC[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(CC)c1.C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H24O4.C23H19F3O5/c1-4-22-15-21(16-27-18-26-6-3)12-14-23(22)13-11-19-7-9-20(10-8-19)17-28-24(25)5-2;1-3-22(27)30-15-18-7-5-17(6-8-18)9-11-20-12-10-19(14-29-16-28-4-2)13-21(20)31-23(24,25)26/h5-10,12,14-15H,2-4,16-18H2,1H3;3-8,10,12-13H,1-2,14-16H2
InChIKeyDSGOPEJVUIDVJE-UHFFFAOYSA-N
MW808.85 g/mol
LogP9.36
Rot. Bonds18

About [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate

[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (PubChem CID 90841750) has the molecular formula C47H43F3O9 and a molecular weight of 808.85 g/mol. Its IUPAC name is [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
PubChem CID90841750
Molecular FormulaC47H43F3O9
Molecular Weight808.85 g/mol
Exact Mass808.29
IUPAC Name[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(CC)c1.C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H24O4.C23H19F3O5/c1-4-22-15-21(16-27-18-26-6-3)12-14-23(22)13-11-19-7-9-20(10-8-19)17-28-24(25)5-2;1-3-22(27)30-15-18-7-5-17(6-8-18)9-11-20-12-10-19(14-29-16-28-4-2)13-21(20)31-23(24,25)26/h5-10,12,14-15H,2-4,16-18H2,1H3;3-8,10,12-13H,1-2,14-16H2
InChIKeyDSGOPEJVUIDVJE-UHFFFAOYSA-N
XLogP9.36
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate with MolForge

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Related Compounds

2-(Methoxymethoxy)-1-[2-(methoxymethoxy)-3-(trifluoromethyl)naphthalen-1-yl]-3-(trifluoromethyl)naphthalene
CID 12996406
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-methylphenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
CID 9987528
6-[6-[2-[4-[6-[2,3-Difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 20730909
6-[6-[2-[4-[6-[2,3-Difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 20730910
[4-[2-[4-(Ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 20753678
[4-[2-[4-(Ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 20753681
[4-[2-[4-[2-[4-(Prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate
CID 21036061
[4-[4-[4-[4-[4-(Prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate
CID 21036099
2-(Methoxymethoxy)-1-[2-(methoxymethoxy)-6-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-yl]-6-(1,1,2,2,2-pentafluoroethyl)naphthalene
CID 23236690
6-[4-[2-[9,9-Difluoro-7-[2-[4-(1-prop-2-enoyloxyhexoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]hexyl prop-2-enoate
CID 23527450
ethyl (E)-3-[2-[3-(difluoromethyl)-4-(3-methylphenyl)phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
CID 52920309
ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
CID 52920430

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (CID 90841750) is [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(CC)c1.C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)c(OC(F)(F)F)c1.
What is the InChIKey of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The InChIKey is DSGOPEJVUIDVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4.C23H19F3O5/c1-4-22-15-21(16-27-18-26-6-3)12-14-23(22)13-11-19-7-9-20(10-8-19)17-28-24(25)5-2;1-3-22(27)30-15-18-7-5-17(6-8-18)9-11-20-12-10-19(14-29-16-28-4-2)13-21(20)31-23(24,25)26/h5-10,12,14-15H,2-4,16-18H2,1H3;3-8,10,12-13H,1-2,14-16H2.
What are the key properties of [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate has a molecular weight of 808.85 g/mol, XLogP of 9.36, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 90841750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).