butan-2-yl 3-(4-acetyloxyphenyl)benzoate

C19H20O4 — CID 2891518

IUPACbutan-2-yl 3-(4-acetyloxyphenyl)benzoate
SMILESCCC(C)OC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C19H20O4/c1-4-13(2)22-19(21)17-7-5-6-16(12-17)15-8-10-18(11-9-15)23-14(3)20/h5-13H,4H2,1-3H3
InChIKeyIVZMXWBCICHAOQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.23
Rot. Bonds5

About butan-2-yl 3-(4-acetyloxyphenyl)benzoate

butan-2-yl 3-(4-acetyloxyphenyl)benzoate (PubChem CID 2891518) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is butan-2-yl 3-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Namebutan-2-yl 3-(4-acetyloxyphenyl)benzoate
PubChem CID2891518
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namebutan-2-yl 3-(4-acetyloxyphenyl)benzoate
SMILESCCC(C)OC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C19H20O4/c1-4-13(2)22-19(21)17-7-5-6-16(12-17)15-8-10-18(11-9-15)23-14(3)20/h5-13H,4H2,1-3H3
InChIKeyIVZMXWBCICHAOQ-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(4-acetyloxyphenyl)benzoate?
The IUPAC name of butan-2-yl 3-(4-acetyloxyphenyl)benzoate (CID 2891518) is butan-2-yl 3-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for butan-2-yl 3-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for butan-2-yl 3-(4-acetyloxyphenyl)benzoate is CCC(C)OC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of butan-2-yl 3-(4-acetyloxyphenyl)benzoate?
The InChIKey is IVZMXWBCICHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-4-13(2)22-19(21)17-7-5-6-16(12-17)15-8-10-18(11-9-15)23-14(3)20/h5-13H,4H2,1-3H3.
What are the key properties of butan-2-yl 3-(4-acetyloxyphenyl)benzoate?
butan-2-yl 3-(4-acetyloxyphenyl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 2891518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).