(3-formylphenyl) 3,4-dimethoxybenzoate

C16H14O5 — CID 40560630

IUPAC(3-formylphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=O)c2)cc1OC
InChIInChI=1S/C16H14O5/c1-19-14-7-6-12(9-15(14)20-2)16(18)21-13-5-3-4-11(8-13)10-17/h3-10H,1-2H3
InChIKeyAYBXRWFWTQRZPG-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.74
Rot. Bonds5

About (3-formylphenyl) 3,4-dimethoxybenzoate

(3-formylphenyl) 3,4-dimethoxybenzoate (PubChem CID 40560630) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (3-formylphenyl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(3-formylphenyl) 3,4-dimethoxybenzoate
PubChem CID40560630
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(3-formylphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=O)c2)cc1OC
InChIInChI=1S/C16H14O5/c1-19-14-7-6-12(9-15(14)20-2)16(18)21-13-5-3-4-11(8-13)10-17/h3-10H,1-2H3
InChIKeyAYBXRWFWTQRZPG-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.74
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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Related Compounds

[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate
CID 132822056
(3-formylphenyl) 4-methylbenzoate
CID 807171
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(2-bromo-4-formylphenyl) 3-methoxybenzoate
CID 974653
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
bis(3-formylphenyl) oxalate
CID 10968521
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 3,4-dimethoxybenzoate?
The IUPAC name of (3-formylphenyl) 3,4-dimethoxybenzoate (CID 40560630) is (3-formylphenyl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (3-formylphenyl) 3,4-dimethoxybenzoate?
The canonical SMILES for (3-formylphenyl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=O)c2)cc1OC.
What is the InChIKey of (3-formylphenyl) 3,4-dimethoxybenzoate?
The InChIKey is AYBXRWFWTQRZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-14-7-6-12(9-15(14)20-2)16(18)21-13-5-3-4-11(8-13)10-17/h3-10H,1-2H3.
What are the key properties of (3-formylphenyl) 3,4-dimethoxybenzoate?
(3-formylphenyl) 3,4-dimethoxybenzoate has a molecular weight of 286.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 40560630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).