(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate

C16H17ClO5 — CID 23038661

IUPAC(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C16H17ClO5/c1-4-5-12(18)22-14-10-7-6-9(17)8-11(10)13(19)15(20-2)16(14)21-3/h6-8,19H,4-5H2,1-3H3
InChIKeyURGXQMMMKKDWGT-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.92
Rot. Bonds5

About (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate (PubChem CID 23038661) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
PubChem CID23038661
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C16H17ClO5/c1-4-5-12(18)22-14-10-7-6-9(17)8-11(10)13(19)15(20-2)16(14)21-3/h6-8,19H,4-5H2,1-3H3
InChIKeyURGXQMMMKKDWGT-UHFFFAOYSA-N
XLogP3.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate?
The IUPAC name of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate (CID 23038661) is (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate.
What is the SMILES notation for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate?
The canonical SMILES for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate is CCCC(=O)Oc1c(OC)c(OC)c(O)c2cc(Cl)ccc12.
What is the InChIKey of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate?
The InChIKey is URGXQMMMKKDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-4-5-12(18)22-14-10-7-6-9(17)8-11(10)13(19)15(20-2)16(14)21-3/h6-8,19H,4-5H2,1-3H3.
What are the key properties of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate?
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate has a molecular weight of 324.76 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate is sourced from PubChem (CID 23038661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).