(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate

C16H13ClO5 — CID 820015

IUPAC(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
SMILESCOc1cc(C=O)cc(OC)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-20-13-7-10(9-18)8-14(21-2)15(13)22-16(19)11-3-5-12(17)6-4-11/h3-9H,1-2H3
InChIKeyTVNUSRBZOKXAIR-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.39
Rot. Bonds5

About (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate

(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate (PubChem CID 820015) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
PubChem CID820015
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
SMILESCOc1cc(C=O)cc(OC)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-20-13-7-10(9-18)8-14(21-2)15(13)22-16(19)11-3-5-12(17)6-4-11/h3-9H,1-2H3
InChIKeyTVNUSRBZOKXAIR-UHFFFAOYSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate (CID 820015) is (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate is COc1cc(C=O)cc(OC)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate?
The InChIKey is TVNUSRBZOKXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-20-13-7-10(9-18)8-14(21-2)15(13)22-16(19)11-3-5-12(17)6-4-11/h3-9H,1-2H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate?
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate has a molecular weight of 320.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate is sourced from PubChem (CID 820015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).