(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate

C15H13NO5 — CID 23038504

IUPAC(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(C#N)ccc2c1O
InChIInChI=1S/C15H13NO5/c1-8(17)21-13-11-6-9(7-16)4-5-10(11)12(18)14(19-2)15(13)20-3/h4-6,18H,1-3H3
InChIKeyRLYKPACLUSYPPL-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.36
Rot. Bonds3

About (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate

(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate (PubChem CID 23038504) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
PubChem CID23038504
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(C#N)ccc2c1O
InChIInChI=1S/C15H13NO5/c1-8(17)21-13-11-6-9(7-16)4-5-10(11)12(18)14(19-2)15(13)20-3/h4-6,18H,1-3H3
InChIKeyRLYKPACLUSYPPL-UHFFFAOYSA-N
XLogP2.36
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Gossylic nitrile-1,1'-diacetate
CID 122660
Kynapcin-12
CID 11742283
(6-Acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate
CID 25110627
(5,6,8-Triacetoxy-3-methyl-1-naphthyl) acetate
CID 44437077
(3,4-Diacetyloxy-2-cyclohex-2-en-1-ylnaphthalen-1-yl) acetate
CID 44532171
[2-Acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
CID 357890
1~4~,2~5~,2~6~,3~4~-Tetrahydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~3~-diyl diacetate
CID 86302389
(10-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-5-yl) acetate
CID 24178894
3,4,8-Trimethoxyphenanthrene-2,5-Diol
CID 46871897
4-[4-(5,6,7-Trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile
CID 6540208
[8-Cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate
CID 14422820
2,3-Dimethoxy-1,4-diacetyloxynaphthalene
CID 12285286

Frequently Asked Questions

What is the IUPAC name of (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The IUPAC name of (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate (CID 23038504) is (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The canonical SMILES for (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate is COc1c(OC)c(OC(C)=O)c2cc(C#N)ccc2c1O.
What is the InChIKey of (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The InChIKey is RLYKPACLUSYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-8(17)21-13-11-6-9(7-16)4-5-10(11)12(18)14(19-2)15(13)20-3/h4-6,18H,1-3H3.
What are the key properties of (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate has a molecular weight of 287.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 23038504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).