(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate

C18H18O7 — CID 820014

IUPAC(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1OC
InChIInChI=1S/C18H18O7/c1-21-13-6-5-12(9-14(13)22-2)18(20)25-17-15(23-3)7-11(10-19)8-16(17)24-4/h5-10H,1-4H3
InChIKeyMUJRMLSTXMRVJD-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.75
Rot. Bonds7

About (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate

(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate (PubChem CID 820014) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
PubChem CID820014
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1OC
InChIInChI=1S/C18H18O7/c1-21-13-6-5-12(9-14(13)22-2)18(20)25-17-15(23-3)7-11(10-19)8-16(17)24-4/h5-10H,1-4H3
InChIKeyMUJRMLSTXMRVJD-UHFFFAOYSA-N
XLogP2.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
6-(4-formyl-2-methoxyphenoxy)pyridine-3-carboxamide
CID 59730016

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate (CID 820014) is (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1OC.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate?
The InChIKey is MUJRMLSTXMRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-21-13-6-5-12(9-14(13)22-2)18(20)25-17-15(23-3)7-11(10-19)8-16(17)24-4/h5-10H,1-4H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate?
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate has a molecular weight of 346.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 820014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).