2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate

C17H17IO5 — CID 137452799

IUPAC2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
SMILESCCC(I)C(=O)OCCOC(=O)c1cccc2c(O)cccc12
InChIInChI=1S/C17H17IO5/c1-2-14(18)17(21)23-10-9-22-16(20)13-7-3-6-12-11(13)5-4-8-15(12)19/h3-8,14,19H,2,9-10H2,1H3
InChIKeyDBYXFGJGIHHNNF-UHFFFAOYSA-N
MW428.22 g/mol
LogP3.46
Rot. Bonds6

About 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate

2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate (PubChem CID 137452799) has the molecular formula C17H17IO5 and a molecular weight of 428.22 g/mol. Its IUPAC name is 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
PubChem CID137452799
Molecular FormulaC17H17IO5
Molecular Weight428.22 g/mol
Exact Mass428.01
IUPAC Name2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
SMILESCCC(I)C(=O)OCCOC(=O)c1cccc2c(O)cccc12
InChIInChI=1S/C17H17IO5/c1-2-14(18)17(21)23-10-9-22-16(20)13-7-3-6-12-11(13)5-4-8-15(12)19/h3-8,14,19H,2,9-10H2,1H3
InChIKeyDBYXFGJGIHHNNF-UHFFFAOYSA-N
XLogP3.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
CID 126723558
CID 147612123
CID 147612123
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
2-methylprop-2-enoyloxymethyl 5-hydroxynaphthalene-1-carboxylate
CID 129174161
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate
CID 162509067
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
ethyl chrysene-1-carboxylate
CID 86251232
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate?
The IUPAC name of 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate (CID 137452799) is 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate.
What is the SMILES notation for 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate?
The canonical SMILES for 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate is CCC(I)C(=O)OCCOC(=O)c1cccc2c(O)cccc12.
What is the InChIKey of 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate?
The InChIKey is DBYXFGJGIHHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO5/c1-2-14(18)17(21)23-10-9-22-16(20)13-7-3-6-12-11(13)5-4-8-15(12)19/h3-8,14,19H,2,9-10H2,1H3.
What are the key properties of 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate?
2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate has a molecular weight of 428.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate is sourced from PubChem (CID 137452799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).