tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate

C24H22O3 — CID 162415496

IUPACtert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(-c3ccccc3)c(C=O)c2)c1
InChIInChI=1S/C24H22O3/c1-24(2,3)27-23(26)20-11-7-10-18(14-20)19-12-13-22(21(15-19)16-25)17-8-5-4-6-9-17/h4-16H,1-3H3
InChIKeyWWUXKOZKLIIFBS-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate

tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate (PubChem CID 162415496) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
PubChem CID162415496
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Nametert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(-c3ccccc3)c(C=O)c2)c1
InChIInChI=1S/C24H22O3/c1-24(2,3)27-23(26)20-11-7-10-18(14-20)19-12-13-22(21(15-19)16-25)17-8-5-4-6-9-17/h4-16H,1-3H3
InChIKeyWWUXKOZKLIIFBS-UHFFFAOYSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 4-(2-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183478
tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
CID 174627980
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
CID 162139404
CID 162139404
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
tert-butyl 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate?
The IUPAC name of tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate (CID 162415496) is tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate.
What is the SMILES notation for tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate?
The canonical SMILES for tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccc(-c3ccccc3)c(C=O)c2)c1.
What is the InChIKey of tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate?
The InChIKey is WWUXKOZKLIIFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-24(2,3)27-23(26)20-11-7-10-18(14-20)19-12-13-22(21(15-19)16-25)17-8-5-4-6-9-17/h4-16H,1-3H3.
What are the key properties of tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate?
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate has a molecular weight of 358.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate is sourced from PubChem (CID 162415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).