(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol

C27H24BrNO2 — CID 66577744

IUPAC(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol
SMILESCc1noc(-c2ccc(Br)cc2)c1/C(=C/CCO)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H24BrNO2/c1-19-26(27(31-29-19)23-13-15-24(28)16-14-23)25(8-5-17-30)22-11-9-21(10-12-22)18-20-6-3-2-4-7-20/h2-4,6-16,30H,5,17-18H2,1H3/b25-8+
InChIKeyITOSZXNFZWHAKF-ZNLRHDTNSA-N
MW474.40 g/mol
LogP6.82
Rot. Bonds7

About (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol

(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol (PubChem CID 66577744) has the molecular formula C27H24BrNO2 and a molecular weight of 474.40 g/mol. Its IUPAC name is (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol
PubChem CID66577744
Molecular FormulaC27H24BrNO2
Molecular Weight474.40 g/mol
Exact Mass473.10
IUPAC Name(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol
SMILESCc1noc(-c2ccc(Br)cc2)c1/C(=C/CCO)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H24BrNO2/c1-19-26(27(31-29-19)23-13-15-24(28)16-14-23)25(8-5-17-30)22-11-9-21(10-12-22)18-20-6-3-2-4-7-20/h2-4,6-16,30H,5,17-18H2,1H3/b25-8+
InChIKeyITOSZXNFZWHAKF-ZNLRHDTNSA-N
XLogP6.82
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol?
The IUPAC name of (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol (CID 66577744) is (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol?
The canonical SMILES for (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol is Cc1noc(-c2ccc(Br)cc2)c1/C(=C/CCO)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol?
The InChIKey is ITOSZXNFZWHAKF-ZNLRHDTNSA-N. The full InChI is InChI=1S/C27H24BrNO2/c1-19-26(27(31-29-19)23-13-15-24(28)16-14-23)25(8-5-17-30)22-11-9-21(10-12-22)18-20-6-3-2-4-7-20/h2-4,6-16,30H,5,17-18H2,1H3/b25-8+.
What are the key properties of (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol?
(E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol has a molecular weight of 474.40 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzylphenyl)-4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]but-3-en-1-ol is sourced from PubChem (CID 66577744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).