[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate

C56H70O5S2 — CID 155236273

IUPAC[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)OC(C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1)C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C56H70O5S2/c1-15-38-22-18-20-24-44(38)48-30-40-26-28-42(32-46(40)62-48)59-55(11,12)35-52(5,6)51(58-37(4)34-54(9,10)61-50(57)17-3)53(7,8)36-56(13,14)60-43-29-27-41-31-49(63-47(41)33-43)45-25-21-19-23-39(45)16-2/h17-33,37,51H,3,15-16,34-36H2,1-2,4-14H3
InChIKeyDCUHXVAYTVVOFM-UHFFFAOYSA-N
MW887.30 g/mol
LogP16.09
Rot. Bonds20

About [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate

[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate (PubChem CID 155236273) has the molecular formula C56H70O5S2 and a molecular weight of 887.30 g/mol. Its IUPAC name is [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
PubChem CID155236273
Molecular FormulaC56H70O5S2
Molecular Weight887.30 g/mol
Exact Mass886.47
IUPAC Name[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)OC(C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1)C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C56H70O5S2/c1-15-38-22-18-20-24-44(38)48-30-40-26-28-42(32-46(40)62-48)59-55(11,12)35-52(5,6)51(58-37(4)34-54(9,10)61-50(57)17-3)53(7,8)36-56(13,14)60-43-29-27-41-31-49(63-47(41)33-43)45-25-21-19-23-39(45)16-2/h17-33,37,51H,3,15-16,34-36H2,1-2,4-14H3
InChIKeyDCUHXVAYTVVOFM-UHFFFAOYSA-N
XLogP16.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.30
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 159919127
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
CID 170412492
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 162608978
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
CID 155005012
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
CID 170046982
[5-(1,4-diamino-9,10-dioxoanthracen-2-yl)oxy-2,4,4-trimethylpentan-2-yl] prop-2-enoate
CID 138626073

Frequently Asked Questions

What is the IUPAC name of [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate (CID 155236273) is [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)OC(C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1)C(C)(C)CC(C)(C)Oc1ccc2cc(-c3ccccc3CC)sc2c1.
What is the InChIKey of [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate?
The InChIKey is DCUHXVAYTVVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70O5S2/c1-15-38-22-18-20-24-44(38)48-30-40-26-28-42(32-46(40)62-48)59-55(11,12)35-52(5,6)51(58-37(4)34-54(9,10)61-50(57)17-3)53(7,8)36-56(13,14)60-43-29-27-41-31-49(63-47(41)33-43)45-25-21-19-23-39(45)16-2/h17-33,37,51H,3,15-16,34-36H2,1-2,4-14H3.
What are the key properties of [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate?
[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate has a molecular weight of 887.30 g/mol, XLogP of 16.09, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 155236273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).