(4-formylphenyl) 3,4,5-trimethoxybenzoate

C17H16O6 — CID 780699

IUPAC(4-formylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=O)cc2)cc(OC)c1OC
InChIInChI=1S/C17H16O6/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-10H,1-3H3
InChIKeyGYFRVOXKAMQGEA-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.74
Rot. Bonds6

About (4-formylphenyl) 3,4,5-trimethoxybenzoate

(4-formylphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 780699) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-formylphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-formylphenyl) 3,4,5-trimethoxybenzoate
PubChem CID780699
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4-formylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=O)cc2)cc(OC)c1OC
InChIInChI=1S/C17H16O6/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-10H,1-3H3
InChIKeyGYFRVOXKAMQGEA-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

[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3497744
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-formylphenyl) 3,4,5-trimethoxybenzoate (CID 780699) is (4-formylphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-formylphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-formylphenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C=O)cc2)cc(OC)c1OC.
What is the InChIKey of (4-formylphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is GYFRVOXKAMQGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-10H,1-3H3.
What are the key properties of (4-formylphenyl) 3,4,5-trimethoxybenzoate?
(4-formylphenyl) 3,4,5-trimethoxybenzoate 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-formylphenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 780699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).