2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one

C26H23NO2 — CID 2913292

IUPAC2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23NO2/c1-26(2,3)20-15-13-18(14-16-20)17-21(24(28)19-9-5-4-6-10-19)25-27-22-11-7-8-12-23(22)29-25/h4-17H,1-3H3
InChIKeyLCDILZZCRPNBIK-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.55
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 2913292) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
PubChem CID2913292
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23NO2/c1-26(2,3)20-15-13-18(14-16-20)17-21(24(28)19-9-5-4-6-10-19)25-27-22-11-7-8-12-23(22)29-25/h4-17H,1-3H3
InChIKeyLCDILZZCRPNBIK-UHFFFAOYSA-N
XLogP6.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3745772
(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 40565961
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6285659
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 7345152
2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 2918432
3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2926638
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 6293204
(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22307982
2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3742399

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one (CID 2913292) is 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one is CC(C)(C)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is LCDILZZCRPNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-26(2,3)20-15-13-18(14-16-20)17-21(24(28)19-9-5-4-6-10-19)25-27-22-11-7-8-12-23(22)29-25/h4-17H,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 381.48 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2913292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).