(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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Related Compounds

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
[7-chloro-3-methoxy-2-methyl-4-(methylcarbamoyloxy)naphthalen-1-yl] N-methylcarbamate
CID 19886759
[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 54314099
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287

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).