ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate

C18H18O5 — CID 134840872

IUPACethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C=O)cc(OC)c2OC)cc1
InChIInChI=1S/C18H18O5/c1-4-23-18(20)14-7-5-13(6-8-14)15-9-12(11-19)10-16(21-2)17(15)22-3/h5-11H,4H2,1-3H3
InChIKeyKGPFGNIXDKZCFM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate

ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate (PubChem CID 134840872) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
PubChem CID134840872
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Nameethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C=O)cc(OC)c2OC)cc1
InChIInChI=1S/C18H18O5/c1-4-23-18(20)14-7-5-13(6-8-14)15-9-12(11-19)10-16(21-2)17(15)22-3/h5-11H,4H2,1-3H3
InChIKeyKGPFGNIXDKZCFM-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate
CID 132822056
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
CID 159042504
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
3-(4-acetylphenyl)-4-methoxybenzaldehyde
CID 12987456
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate?
The IUPAC name of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate (CID 134840872) is ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate.
What is the SMILES notation for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate?
The canonical SMILES for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate is CCOC(=O)c1ccc(-c2cc(C=O)cc(OC)c2OC)cc1.
What is the InChIKey of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate?
The InChIKey is KGPFGNIXDKZCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-4-23-18(20)14-7-5-13(6-8-14)15-9-12(11-19)10-16(21-2)17(15)22-3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate?
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate has a molecular weight of 314.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate is sourced from PubChem (CID 134840872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).