[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate

C24H22O4 — CID 88952564

IUPAC[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
SMILESCc1cc(-c2cc(C)c(OC(=O)c3cccc(C=O)c3)c(C)c2)cc(C)c1O
InChIInChI=1S/C24H22O4/c1-14-8-20(9-15(2)22(14)26)21-10-16(3)23(17(4)11-21)28-24(27)19-7-5-6-18(12-19)13-25/h5-13,26H,1-4H3
InChIKeyGWDJTNNWFOCGTL-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.32
Rot. Bonds4

About [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate

[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate (PubChem CID 88952564) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
PubChem CID88952564
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
SMILESCc1cc(-c2cc(C)c(OC(=O)c3cccc(C=O)c3)c(C)c2)cc(C)c1O
InChIInChI=1S/C24H22O4/c1-14-8-20(9-15(2)22(14)26)21-10-16(3)23(17(4)11-21)28-24(27)19-7-5-6-18(12-19)13-25/h5-13,26H,1-4H3
InChIKeyGWDJTNNWFOCGTL-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate?
The IUPAC name of [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate (CID 88952564) is [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate.
What is the SMILES notation for [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate?
The canonical SMILES for [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate is Cc1cc(-c2cc(C)c(OC(=O)c3cccc(C=O)c3)c(C)c2)cc(C)c1O.
What is the InChIKey of [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate?
The InChIKey is GWDJTNNWFOCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-14-8-20(9-15(2)22(14)26)21-10-16(3)23(17(4)11-21)28-24(27)19-7-5-6-18(12-19)13-25/h5-13,26H,1-4H3.
What are the key properties of [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate?
[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate is sourced from PubChem (CID 88952564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).