(4-hydroxynaphthalen-1-yl) 2-iodobutanoate

C14H13IO3 — CID 126723618

IUPAC(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1ccc(O)c2ccccc12
InChIInChI=1S/C14H13IO3/c1-2-11(15)14(17)18-13-8-7-12(16)9-5-3-4-6-10(9)13/h3-8,11,16H,2H2,1H3
InChIKeyDJZHTLSHOMCBPE-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.66
Rot. Bonds3

About (4-hydroxynaphthalen-1-yl) 2-iodobutanoate

(4-hydroxynaphthalen-1-yl) 2-iodobutanoate (PubChem CID 126723618) has the molecular formula C14H13IO3 and a molecular weight of 356.16 g/mol. Its IUPAC name is (4-hydroxynaphthalen-1-yl) 2-iodobutanoate.

Molecular Properties

Compound Name(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
PubChem CID126723618
Molecular FormulaC14H13IO3
Molecular Weight356.16 g/mol
Exact Mass355.99
IUPAC Name(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1ccc(O)c2ccccc12
InChIInChI=1S/C14H13IO3/c1-2-11(15)14(17)18-13-8-7-12(16)9-5-3-4-6-10(9)13/h3-8,11,16H,2H2,1H3
InChIKeyDJZHTLSHOMCBPE-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
CID 126723558
2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
CID 137452799
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
2-(4-hydroxynaphthalen-1-yl)oxypropanamide
CID 91696699
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-phenylbutanoate
CID 14362613
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate
CID 137452806
(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
CID 44603623
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
4-(1-aminopropyl)naphthalen-1-ol
CID 82263143
4-[(1R)-1-amino-2-methylbutyl]naphthalen-1-ol
CID 171208917

Frequently Asked Questions

What is the IUPAC name of (4-hydroxynaphthalen-1-yl) 2-iodobutanoate?
The IUPAC name of (4-hydroxynaphthalen-1-yl) 2-iodobutanoate (CID 126723618) is (4-hydroxynaphthalen-1-yl) 2-iodobutanoate.
What is the SMILES notation for (4-hydroxynaphthalen-1-yl) 2-iodobutanoate?
The canonical SMILES for (4-hydroxynaphthalen-1-yl) 2-iodobutanoate is CCC(I)C(=O)Oc1ccc(O)c2ccccc12.
What is the InChIKey of (4-hydroxynaphthalen-1-yl) 2-iodobutanoate?
The InChIKey is DJZHTLSHOMCBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO3/c1-2-11(15)14(17)18-13-8-7-12(16)9-5-3-4-6-10(9)13/h3-8,11,16H,2H2,1H3.
What are the key properties of (4-hydroxynaphthalen-1-yl) 2-iodobutanoate?
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate has a molecular weight of 356.16 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxynaphthalen-1-yl) 2-iodobutanoate is sourced from PubChem (CID 126723618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).