(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

C26H21NO4 — CID 155569652

IUPAC(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1
InChIInChI=1S/C26H21NO4/c1-29-22-12-8-20(9-13-22)25-17-24(31-27-25)18-30-23-14-10-21(11-15-23)26(28)16-7-19-5-3-2-4-6-19/h2-17H,18H2,1H3/b16-7+
InChIKeyQSRCQKOXNVVETP-FRKPEAEDSA-N
MW411.46 g/mol
LogP5.83
Rot. Bonds8

About (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 155569652) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
PubChem CID155569652
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1
InChIInChI=1S/C26H21NO4/c1-29-22-12-8-20(9-13-22)25-17-24(31-27-25)18-30-23-14-10-21(11-15-23)26(28)16-7-19-5-3-2-4-6-19/h2-17H,18H2,1H3/b16-7+
InChIKeyQSRCQKOXNVVETP-FRKPEAEDSA-N
XLogP5.83
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (CID 155569652) is (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is COc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1.
What is the InChIKey of (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is QSRCQKOXNVVETP-FRKPEAEDSA-N. The full InChI is InChI=1S/C26H21NO4/c1-29-22-12-8-20(9-13-22)25-17-24(31-27-25)18-30-23-14-10-21(11-15-23)26(28)16-7-19-5-3-2-4-6-19/h2-17H,18H2,1H3/b16-7+.
What are the key properties of (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 155569652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).