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

C16H17ClO5 — CID 54510847

IUPAC(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
SMILESCOc1c(OC)c(OC(=O)C(C)C)c2ccc(Cl)cc2c1O
InChIInChI=1S/C16H17ClO5/c1-8(2)16(19)22-13-10-6-5-9(17)7-11(10)12(18)14(20-3)15(13)21-4/h5-8,18H,1-4H3
InChIKeyYIZWZOZWCMVJJX-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.78
Rot. Bonds4

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

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate (PubChem CID 54510847) 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) 2-methylpropanoate.

Molecular Properties

Compound Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
PubChem CID54510847
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
SMILESCOc1c(OC)c(OC(=O)C(C)C)c2ccc(Cl)cc2c1O
InChIInChI=1S/C16H17ClO5/c1-8(2)16(19)22-13-10-6-5-9(17)7-11(10)12(18)14(20-3)15(13)21-4/h5-8,18H,1-4H3
InChIKeyYIZWZOZWCMVJJX-UHFFFAOYSA-N
XLogP3.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.78
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) 2-methylpropanoate?
The IUPAC name of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate (CID 54510847) is (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate.
What is the SMILES notation for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate?
The canonical SMILES for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate is COc1c(OC)c(OC(=O)C(C)C)c2ccc(Cl)cc2c1O.
What is the InChIKey of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate?
The InChIKey is YIZWZOZWCMVJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-8(2)16(19)22-13-10-6-5-9(17)7-11(10)12(18)14(20-3)15(13)21-4/h5-8,18H,1-4H3.
What are the key properties of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate?
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate has a molecular weight of 324.76 g/mol, XLogP of 3.78, 4 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) 2-methylpropanoate is sourced from PubChem (CID 54510847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).