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

C17H16O6 — CID 820017

IUPAC(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1
InChIInChI=1S/C17H16O6/c1-20-13-6-4-12(5-7-13)17(19)23-16-14(21-2)8-11(10-18)9-15(16)22-3/h4-10H,1-3H3
InChIKeyHNGSPBVZUQLTCB-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.74
Rot. Bonds6

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

(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate (PubChem CID 820017) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
PubChem CID820017
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1
InChIInChI=1S/C17H16O6/c1-20-13-6-4-12(5-7-13)17(19)23-16-14(21-2)8-11(10-18)9-15(16)22-3/h4-10H,1-3H3
InChIKeyHNGSPBVZUQLTCB-UHFFFAOYSA-N
XLogP2.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorobenzoate
CID 820015
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(2,6-dimethoxyphenyl) 4-phenoxybenzoate
CID 7934769
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
CID 91680036
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate (CID 820017) is (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate?
The InChIKey is HNGSPBVZUQLTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-20-13-6-4-12(5-7-13)17(19)23-16-14(21-2)8-11(10-18)9-15(16)22-3/h4-10H,1-3H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate?
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate has a molecular weight of 316.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate is sourced from PubChem (CID 820017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).