(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate

C15H15IO3 — CID 126723558

IUPAC(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCc1cccc2c(O)cccc12
InChIInChI=1S/C15H15IO3/c1-2-13(16)15(18)19-9-10-5-3-7-12-11(10)6-4-8-14(12)17/h3-8,13,17H,2,9H2,1H3
InChIKeyQFUFYBTXKPDDJS-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.80
Rot. Bonds4

About (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate

(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate (PubChem CID 126723558) has the molecular formula C15H15IO3 and a molecular weight of 370.19 g/mol. Its IUPAC name is (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate.

Molecular Properties

Compound Name(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
PubChem CID126723558
Molecular FormulaC15H15IO3
Molecular Weight370.19 g/mol
Exact Mass370.01
IUPAC Name(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCc1cccc2c(O)cccc12
InChIInChI=1S/C15H15IO3/c1-2-13(16)15(18)19-9-10-5-3-7-12-11(10)6-4-8-14(12)17/h3-8,13,17H,2,9H2,1H3
InChIKeyQFUFYBTXKPDDJS-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.80
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'}

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Related Compounds

2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
CID 137452799
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
CID 126723618
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
naphthalen-1-ylmethyl propanoate
CID 13262702
3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
CID 83969977
(2S,3S)-2-amino-N-(5-hydroxynaphthalen-1-yl)-3-methylpentanamide
CID 61180080
4-(ethoxymethyl)naphthalen-1-ol
CID 90487839
2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
ethane;naphthalene-1,5-diol;propane
CID 161367010
(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate
CID 135181570
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143

Frequently Asked Questions

What is the IUPAC name of (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate?
The IUPAC name of (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate (CID 126723558) is (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate.
What is the SMILES notation for (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate?
The canonical SMILES for (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate is CCC(I)C(=O)OCc1cccc2c(O)cccc12.
What is the InChIKey of (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate?
The InChIKey is QFUFYBTXKPDDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO3/c1-2-13(16)15(18)19-9-10-5-3-7-12-11(10)6-4-8-14(12)17/h3-8,13,17H,2,9H2,1H3.
What are the key properties of (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate?
(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate has a molecular weight of 370.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate is sourced from PubChem (CID 126723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).