tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate

C18H25IO4 — CID 174348494

IUPACtert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
SMILESC=Cc1cc(I)c(OCCCC(=O)OC(C)(C)C)c(OCC)c1
InChIInChI=1S/C18H25IO4/c1-6-13-11-14(19)17(15(12-13)21-7-2)22-10-8-9-16(20)23-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3
InChIKeyYNERHBSPAIDTPK-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate

tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate (PubChem CID 174348494) has the molecular formula C18H25IO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
PubChem CID174348494
Molecular FormulaC18H25IO4
Molecular Weight432.30 g/mol
Exact Mass432.08
IUPAC Nametert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
SMILESC=Cc1cc(I)c(OCCCC(=O)OC(C)(C)C)c(OCC)c1
InChIInChI=1S/C18H25IO4/c1-6-13-11-14(19)17(15(12-13)21-7-2)22-10-8-9-16(20)23-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3
InChIKeyYNERHBSPAIDTPK-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
CID 174348498
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 174348689
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 169322082
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydroxylamine
CID 57360358
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
CID 8707183
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxy-5-iodobenzaldehyde
CID 2219736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate?
The IUPAC name of tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate (CID 174348494) is tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate.
What is the SMILES notation for tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate?
The canonical SMILES for tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate is C=Cc1cc(I)c(OCCCC(=O)OC(C)(C)C)c(OCC)c1.
What is the InChIKey of tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate?
The InChIKey is YNERHBSPAIDTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO4/c1-6-13-11-14(19)17(15(12-13)21-7-2)22-10-8-9-16(20)23-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate?
tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate has a molecular weight of 432.30 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate is sourced from PubChem (CID 174348494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).