(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate

C46H50I4O8 — CID 170153881

IUPAC(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
SMILESCCC1(OC(=O)COc2cc(I)c(Oc3ccc(CCc4ccc(Oc5cc(I)c(OCC(=O)OC6(CC)CCCCC6)cc5I)cc4)cc3)cc2I)CCCCC1
InChIInChI=1S/C46H50I4O8/c1-3-45(21-7-5-8-22-45)57-43(51)29-53-39-25-37(49)41(27-35(39)47)55-33-17-13-31(14-18-33)11-12-32-15-19-34(20-16-32)56-42-28-36(48)40(26-38(42)50)54-30-44(52)58-46(4-2)23-9-6-10-24-46/h13-20,25-28H,3-12,21-24,29-30H2,1-2H3
InChIKeyJMQILOQZCIKIEX-UHFFFAOYSA-N
MW1238.51 g/mol
LogP13.54
Rot. Bonds17

About (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate

(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate (PubChem CID 170153881) has the molecular formula C46H50I4O8 and a molecular weight of 1238.51 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
PubChem CID170153881
Molecular FormulaC46H50I4O8
Molecular Weight1238.51 g/mol
Exact Mass1237.97
IUPAC Name(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
SMILESCCC1(OC(=O)COc2cc(I)c(Oc3ccc(CCc4ccc(Oc5cc(I)c(OCC(=O)OC6(CC)CCCCC6)cc5I)cc4)cc3)cc2I)CCCCC1
InChIInChI=1S/C46H50I4O8/c1-3-45(21-7-5-8-22-45)57-43(51)29-53-39-25-37(49)41(27-35(39)47)55-33-17-13-31(14-18-33)11-12-32-15-19-34(20-16-32)56-42-28-36(48)40(26-38(42)50)54-30-44(52)58-46(4-2)23-9-6-10-24-46/h13-20,25-28H,3-12,21-24,29-30H2,1-2H3
InChIKeyJMQILOQZCIKIEX-UHFFFAOYSA-N
XLogP13.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.51
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate with MolForge

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Related Compounds

tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium
CID 169076998
bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
CID 169283568
[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]-bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3-iodo-5-methylphenyl]methoxy]phenyl]sulfanium
CID 170239963
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
CID 123769997
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
ethyl 2-[4-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenoxy]acetate
CID 119338388
(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
CID 172518364
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
(1-ethylcyclopentyl) 2-(anthracen-2-ylmethylsulfanyl)acetate
CID 88949599
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-ethylcyclohexyl) N-(1-ethylcyclohexyl)oxy-N-(2-phenylethyl)carbamate
CID 90268423

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate?
The IUPAC name of (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate (CID 170153881) is (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate?
The canonical SMILES for (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate is CCC1(OC(=O)COc2cc(I)c(Oc3ccc(CCc4ccc(Oc5cc(I)c(OCC(=O)OC6(CC)CCCCC6)cc5I)cc4)cc3)cc2I)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate?
The InChIKey is JMQILOQZCIKIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50I4O8/c1-3-45(21-7-5-8-22-45)57-43(51)29-53-39-25-37(49)41(27-35(39)47)55-33-17-13-31(14-18-33)11-12-32-15-19-34(20-16-32)56-42-28-36(48)40(26-38(42)50)54-30-44(52)58-46(4-2)23-9-6-10-24-46/h13-20,25-28H,3-12,21-24,29-30H2,1-2H3.
What are the key properties of (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate?
(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate has a molecular weight of 1238.51 g/mol, XLogP of 13.54, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate is sourced from PubChem (CID 170153881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).