2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

C26H23NO5 — CID 5252929

IUPAC2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C(=Cc2ccc(OC)c(OC)c2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23NO5/c1-4-31-19-12-10-18(11-13-19)25(28)20(26-27-21-7-5-6-8-22(21)32-26)15-17-9-14-23(29-2)24(16-17)30-3/h5-16H,4H2,1-3H3
InChIKeyZSBOCSJLGCTJOY-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.67
Rot. Bonds8

About 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 5252929) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID5252929
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C(=Cc2ccc(OC)c(OC)c2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23NO5/c1-4-31-19-12-10-18(11-13-19)25(28)20(26-27-21-7-5-6-8-22(21)32-26)15-17-9-14-23(29-2)24(16-17)30-3/h5-16H,4H2,1-3H3
InChIKeyZSBOCSJLGCTJOY-UHFFFAOYSA-N
XLogP5.67
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 4634841
2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4634835
(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)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3651677
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4098839
(E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 75464497
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-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 2918432
(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6285659
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 6293204
2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 4677416
(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6067905

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 5252929) is 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)C(=Cc2ccc(OC)c(OC)c2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZSBOCSJLGCTJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-4-31-19-12-10-18(11-13-19)25(28)20(26-27-21-7-5-6-8-22(21)32-26)15-17-9-14-23(29-2)24(16-17)30-3/h5-16H,4H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 429.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5252929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).