(4-ethenylbenzoyl) 3-propan-2-ylbenzoate

C19H18O3 — CID 163394036

IUPAC(4-ethenylbenzoyl) 3-propan-2-ylbenzoate
SMILESC=Cc1ccc(C(=O)OC(=O)c2cccc(C(C)C)c2)cc1
InChIInChI=1S/C19H18O3/c1-4-14-8-10-15(11-9-14)18(20)22-19(21)17-7-5-6-16(12-17)13(2)3/h4-13H,1H2,2-3H3
InChIKeySTAXIDUFGPIOSQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.45
Rot. Bonds4

About (4-ethenylbenzoyl) 3-propan-2-ylbenzoate

(4-ethenylbenzoyl) 3-propan-2-ylbenzoate (PubChem CID 163394036) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (4-ethenylbenzoyl) 3-propan-2-ylbenzoate.

Molecular Properties

Compound Name(4-ethenylbenzoyl) 3-propan-2-ylbenzoate
PubChem CID163394036
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(4-ethenylbenzoyl) 3-propan-2-ylbenzoate
SMILESC=Cc1ccc(C(=O)OC(=O)c2cccc(C(C)C)c2)cc1
InChIInChI=1S/C19H18O3/c1-4-14-8-10-15(11-9-14)18(20)22-19(21)17-7-5-6-16(12-17)13(2)3/h4-13H,1H2,2-3H3
InChIKeySTAXIDUFGPIOSQ-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyl 4-ethenylbenzoate
CID 57136162
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477
methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
CID 171233362
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
CID 88527095
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916

Frequently Asked Questions

What is the IUPAC name of (4-ethenylbenzoyl) 3-propan-2-ylbenzoate?
The IUPAC name of (4-ethenylbenzoyl) 3-propan-2-ylbenzoate (CID 163394036) is (4-ethenylbenzoyl) 3-propan-2-ylbenzoate.
What is the SMILES notation for (4-ethenylbenzoyl) 3-propan-2-ylbenzoate?
The canonical SMILES for (4-ethenylbenzoyl) 3-propan-2-ylbenzoate is C=Cc1ccc(C(=O)OC(=O)c2cccc(C(C)C)c2)cc1.
What is the InChIKey of (4-ethenylbenzoyl) 3-propan-2-ylbenzoate?
The InChIKey is STAXIDUFGPIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-4-14-8-10-15(11-9-14)18(20)22-19(21)17-7-5-6-16(12-17)13(2)3/h4-13H,1H2,2-3H3.
What are the key properties of (4-ethenylbenzoyl) 3-propan-2-ylbenzoate?
(4-ethenylbenzoyl) 3-propan-2-ylbenzoate has a molecular weight of 294.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylbenzoyl) 3-propan-2-ylbenzoate is sourced from PubChem (CID 163394036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).