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

C19H15ClO5 — CID 23038466

IUPAC(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
SMILESCOc1c(OC)c(OC(=O)c2ccccc2)c2ccc(Cl)cc2c1O
InChIInChI=1S/C19H15ClO5/c1-23-17-15(21)14-10-12(20)8-9-13(14)16(18(17)24-2)25-19(22)11-6-4-3-5-7-11/h3-10,21H,1-2H3
InChIKeyMVVQGXOLPMLSNN-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.44
Rot. Bonds4

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

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate (PubChem CID 23038466) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate.

Molecular Properties

Compound Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
PubChem CID23038466
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
SMILESCOc1c(OC)c(OC(=O)c2ccccc2)c2ccc(Cl)cc2c1O
InChIInChI=1S/C19H15ClO5/c1-23-17-15(21)14-10-12(20)8-9-13(14)16(18(17)24-2)25-19(22)11-6-4-3-5-7-11/h3-10,21H,1-2H3
InChIKeyMVVQGXOLPMLSNN-UHFFFAOYSA-N
XLogP4.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
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-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 54314099
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate
CID 23038275
(6-hydroxy-1-methoxynaphthalen-2-yl) benzoate
CID 174692721

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate?
The IUPAC name of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate (CID 23038466) is (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate.
What is the SMILES notation for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate?
The canonical SMILES for (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate is COc1c(OC)c(OC(=O)c2ccccc2)c2ccc(Cl)cc2c1O.
What is the InChIKey of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate?
The InChIKey is MVVQGXOLPMLSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-23-17-15(21)14-10-12(20)8-9-13(14)16(18(17)24-2)25-19(22)11-6-4-3-5-7-11/h3-10,21H,1-2H3.
What are the key properties of (6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate?
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate has a molecular weight of 358.78 g/mol, XLogP of 4.44, 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) benzoate is sourced from PubChem (CID 23038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).