tert-butyl 3-(3-formylphenyl)benzoate

C18H18O3 — CID 155970467

IUPACtert-butyl 3-(3-formylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-12H,1-3H3
InChIKeyOLRSRPWELMBQNA-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 3-(3-formylphenyl)benzoate

tert-butyl 3-(3-formylphenyl)benzoate (PubChem CID 155970467) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-(3-formylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(3-formylphenyl)benzoate
PubChem CID155970467
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nametert-butyl 3-(3-formylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H18O3/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-12H,1-3H3
InChIKeyOLRSRPWELMBQNA-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.12
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 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 3-(2-cyanoethenyl)benzoate
CID 169484256
benzyl 3-(3-formylphenyl)benzoate
CID 177345183
tert-butyl 3-iodobenzoate
CID 18386959
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
CID 83655086
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-formylphenyl)benzoate?
The IUPAC name of tert-butyl 3-(3-formylphenyl)benzoate (CID 155970467) is tert-butyl 3-(3-formylphenyl)benzoate.
What is the SMILES notation for tert-butyl 3-(3-formylphenyl)benzoate?
The canonical SMILES for tert-butyl 3-(3-formylphenyl)benzoate is CC(C)(C)OC(=O)c1cccc(-c2cccc(C=O)c2)c1.
What is the InChIKey of tert-butyl 3-(3-formylphenyl)benzoate?
The InChIKey is OLRSRPWELMBQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2,3)21-17(20)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-19/h4-12H,1-3H3.
What are the key properties of tert-butyl 3-(3-formylphenyl)benzoate?
tert-butyl 3-(3-formylphenyl)benzoate has a molecular weight of 282.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-formylphenyl)benzoate is sourced from PubChem (CID 155970467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).