bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate

C20H17ClO5 — CID 23038234

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1O.c1cc2ccc1-2
InChIInChI=1S/C14H13ClO5.C6H4/c1-7(16)20-12-10-6-8(15)4-5-9(10)11(17)13(18-2)14(12)19-3;1-2-6-4-3-5(1)6/h4-6,17H,1-3H3;1-4H
InChIKeyDGPZZPUVYYHGQD-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.81
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate

bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate (PubChem CID 23038234) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
PubChem CID23038234
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1O.c1cc2ccc1-2
InChIInChI=1S/C14H13ClO5.C6H4/c1-7(16)20-12-10-6-8(15)4-5-9(10)11(17)13(18-2)14(12)19-3;1-2-6-4-3-5(1)6/h4-6,17H,1-3H3;1-4H
InChIKeyDGPZZPUVYYHGQD-UHFFFAOYSA-N
XLogP4.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.81
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 bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate (CID 23038234) is bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate is COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
The InChIKey is DGPZZPUVYYHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5.C6H4/c1-7(16)20-12-10-6-8(15)4-5-9(10)11(17)13(18-2)14(12)19-3;1-2-6-4-3-5(1)6/h4-6,17H,1-3H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate?
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate has a molecular weight of 372.80 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 23038234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).