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

C20H22O3 — CID 178183612

IUPACtert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
SMILESC=Cc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C20H22O3/c1-6-14-13-17(11-12-18(14)22-5)15-7-9-16(10-8-15)19(21)23-20(2,3)4/h6-13H,1H2,2-5H3
InChIKeyYDKNWJDPZIYATN-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.96
Rot. Bonds4

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

tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate (PubChem CID 178183612) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
PubChem CID178183612
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
SMILESC=Cc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C20H22O3/c1-6-14-13-17(11-12-18(14)22-5)15-7-9-16(10-8-15)19(21)23-20(2,3)4/h6-13H,1H2,2-5H3
InChIKeyYDKNWJDPZIYATN-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
CID 178183576
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
tert-butyl azulene-5-carboxylate
CID 67371592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate?
The IUPAC name of tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate (CID 178183612) is tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate is C=Cc1cc(-c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC.
What is the InChIKey of tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate?
The InChIKey is YDKNWJDPZIYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-6-14-13-17(11-12-18(14)22-5)15-7-9-16(10-8-15)19(21)23-20(2,3)4/h6-13H,1H2,2-5H3.
What are the key properties of tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate?
tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate has a molecular weight of 310.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate is sourced from PubChem (CID 178183612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).