(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

C13H11ClO4 — CID 19872773

IUPAC(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2cc(Cl)ccc2c1O
InChIInChI=1S/C13H11ClO4/c1-7(15)18-11-6-12(17-2)13(16)9-4-3-8(14)5-10(9)11/h3-6,16H,1-2H3
InChIKeyNBMUVRGYQNZKJH-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.13
Rot. Bonds2

About (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (PubChem CID 19872773) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
PubChem CID19872773
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2cc(Cl)ccc2c1O
InChIInChI=1S/C13H11ClO4/c1-7(15)18-11-6-12(17-2)13(16)9-4-3-8(14)5-10(9)11/h3-6,16H,1-2H3
InChIKeyNBMUVRGYQNZKJH-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (CID 19872773) is (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is COc1cc(OC(C)=O)c2cc(Cl)ccc2c1O.
What is the InChIKey of (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The InChIKey is NBMUVRGYQNZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-7(15)18-11-6-12(17-2)13(16)9-4-3-8(14)5-10(9)11/h3-6,16H,1-2H3.
What are the key properties of (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate has a molecular weight of 266.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19872773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).