(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate

C22H20Cl2O7 — CID 67897598

IUPAC(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc2c(OC(C)=O)c(OC)c(OC)c(OC(=O)C3(Cl)C=CC=CC3Cl)c2c1
InChIInChI=1S/C22H20Cl2O7/c1-12(25)30-17-14-9-8-13(27-2)11-15(14)18(20(29-4)19(17)28-3)31-21(26)22(24)10-6-5-7-16(22)23/h5-11,16H,1-4H3
InChIKeyFJYCJIGQQKHEQA-UHFFFAOYSA-N
MW467.30 g/mol
LogP4.41
Rot. Bonds6

About (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate

(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 67897598) has the molecular formula C22H20Cl2O7 and a molecular weight of 467.30 g/mol. Its IUPAC name is (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate
PubChem CID67897598
Molecular FormulaC22H20Cl2O7
Molecular Weight467.30 g/mol
Exact Mass466.06
IUPAC Name(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc2c(OC(C)=O)c(OC)c(OC)c(OC(=O)C3(Cl)C=CC=CC3Cl)c2c1
InChIInChI=1S/C22H20Cl2O7/c1-12(25)30-17-14-9-8-13(27-2)11-15(14)18(20(29-4)19(17)28-3)31-21(26)22(24)10-6-5-7-16(22)23/h5-11,16H,1-4H3
InChIKeyFJYCJIGQQKHEQA-UHFFFAOYSA-N
XLogP4.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate (CID 67897598) is (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate is COc1ccc2c(OC(C)=O)c(OC)c(OC)c(OC(=O)C3(Cl)C=CC=CC3Cl)c2c1.
What is the InChIKey of (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is FJYCJIGQQKHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O7/c1-12(25)30-17-14-9-8-13(27-2)11-15(14)18(20(29-4)19(17)28-3)31-21(26)22(24)10-6-5-7-16(22)23/h5-11,16H,1-4H3.
What are the key properties of (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate?
(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 467.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67897598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).