(2-benzoyl-4-tert-butylphenyl) prop-2-enoate

C20H20O3 — CID 141437960

IUPAC(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-5-18(21)23-17-12-11-15(20(2,3)4)13-16(17)19(22)14-9-7-6-8-10-14/h5-13H,1H2,2-4H3
InChIKeyMPXHLFZVRCWKOH-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.31
Rot. Bonds4

About (2-benzoyl-4-tert-butylphenyl) prop-2-enoate

(2-benzoyl-4-tert-butylphenyl) prop-2-enoate (PubChem CID 141437960) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2-benzoyl-4-tert-butylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
PubChem CID141437960
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-5-18(21)23-17-12-11-15(20(2,3)4)13-16(17)19(22)14-9-7-6-8-10-14/h5-13H,1H2,2-4H3
InChIKeyMPXHLFZVRCWKOH-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
(2-benzoyl-3,5-dichlorophenyl) prop-2-enoate
CID 20540258
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4-tert-butylphenyl) prop-2-enoate?
The IUPAC name of (2-benzoyl-4-tert-butylphenyl) prop-2-enoate (CID 141437960) is (2-benzoyl-4-tert-butylphenyl) prop-2-enoate.
What is the SMILES notation for (2-benzoyl-4-tert-butylphenyl) prop-2-enoate?
The canonical SMILES for (2-benzoyl-4-tert-butylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-4-tert-butylphenyl) prop-2-enoate?
The InChIKey is MPXHLFZVRCWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-5-18(21)23-17-12-11-15(20(2,3)4)13-16(17)19(22)14-9-7-6-8-10-14/h5-13H,1H2,2-4H3.
What are the key properties of (2-benzoyl-4-tert-butylphenyl) prop-2-enoate?
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate has a molecular weight of 308.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-tert-butylphenyl) prop-2-enoate is sourced from PubChem (CID 141437960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).