3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one

C24H17NO4 — CID 2926638

IUPAC3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H17NO4/c1-15-6-9-17(10-7-15)23(26)18(24-25-19-4-2-3-5-20(19)29-24)12-16-8-11-21-22(13-16)28-14-27-21/h2-13H,14H2,1H3
InChIKeyUXJXCJSRFNNHEK-UHFFFAOYSA-N
MW383.40 g/mol
LogP5.29
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 2926638) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID2926638
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H17NO4/c1-15-6-9-17(10-7-15)23(26)18(24-25-19-4-2-3-5-20(19)29-24)12-16-8-11-21-22(13-16)28-14-27-21/h2-13H,14H2,1H3
InChIKeyUXJXCJSRFNNHEK-UHFFFAOYSA-N
XLogP5.29
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 4677416
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3742399
2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 5252929
4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4675600
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 6293204
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
CID 110278956
(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22307982
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 2926638) is 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3o2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is UXJXCJSRFNNHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c1-15-6-9-17(10-7-15)23(26)18(24-25-19-4-2-3-5-20(19)29-24)12-16-8-11-21-22(13-16)28-14-27-21/h2-13H,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 383.40 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2926638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).