ethyl 3,4-bis(4-formylphenyl)benzoate

C23H18O4 — CID 102144056

IUPACethyl 3,4-bis(4-formylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=O)cc2)c(-c2ccc(C=O)cc2)c1
InChIInChI=1S/C23H18O4/c1-2-27-23(26)20-11-12-21(18-7-3-16(14-24)4-8-18)22(13-20)19-9-5-17(15-25)6-10-19/h3-15H,2H2,1H3
InChIKeyOLVSRSVGHCUCPG-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.82
Rot. Bonds6

About ethyl 3,4-bis(4-formylphenyl)benzoate

ethyl 3,4-bis(4-formylphenyl)benzoate (PubChem CID 102144056) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 3,4-bis(4-formylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3,4-bis(4-formylphenyl)benzoate
PubChem CID102144056
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Nameethyl 3,4-bis(4-formylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=O)cc2)c(-c2ccc(C=O)cc2)c1
InChIInChI=1S/C23H18O4/c1-2-27-23(26)20-11-12-21(18-7-3-16(14-24)4-8-18)22(13-20)19-9-5-17(15-25)6-10-19/h3-15H,2H2,1H3
InChIKeyOLVSRSVGHCUCPG-UHFFFAOYSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(4-formylphenyl)benzoate?
The IUPAC name of ethyl 3,4-bis(4-formylphenyl)benzoate (CID 102144056) is ethyl 3,4-bis(4-formylphenyl)benzoate.
What is the SMILES notation for ethyl 3,4-bis(4-formylphenyl)benzoate?
The canonical SMILES for ethyl 3,4-bis(4-formylphenyl)benzoate is CCOC(=O)c1ccc(-c2ccc(C=O)cc2)c(-c2ccc(C=O)cc2)c1.
What is the InChIKey of ethyl 3,4-bis(4-formylphenyl)benzoate?
The InChIKey is OLVSRSVGHCUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-2-27-23(26)20-11-12-21(18-7-3-16(14-24)4-8-18)22(13-20)19-9-5-17(15-25)6-10-19/h3-15H,2H2,1H3.
What are the key properties of ethyl 3,4-bis(4-formylphenyl)benzoate?
ethyl 3,4-bis(4-formylphenyl)benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(4-formylphenyl)benzoate is sourced from PubChem (CID 102144056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).