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

C19H20O4 — CID 178183642

IUPACtert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
SMILESCOc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C19H20O4/c1-19(2,3)23-18(21)14-7-5-13(6-8-14)15-9-10-16(12-20)17(11-15)22-4/h5-12H,1-4H3
InChIKeyXPBQKPDCMPOUHH-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.13
Rot. Bonds4

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

tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate (PubChem CID 178183642) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
PubChem CID178183642
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
SMILESCOc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C19H20O4/c1-19(2,3)23-18(21)14-7-5-13(6-8-14)15-9-10-16(12-20)17(11-15)22-4/h5-12H,1-4H3
InChIKeyXPBQKPDCMPOUHH-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
CID 178183612
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
2-methoxy-4-pyridin-4-ylbenzaldehyde
CID 164891675
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate?
The IUPAC name of tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate (CID 178183642) is tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate is COc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O.
What is the InChIKey of tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate?
The InChIKey is XPBQKPDCMPOUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,3)23-18(21)14-7-5-13(6-8-14)15-9-10-16(12-20)17(11-15)22-4/h5-12H,1-4H3.
What are the key properties of tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate?
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate is sourced from PubChem (CID 178183642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).