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

C26H20BrNO2 — CID 161464911

IUPAC(E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one
SMILESCc1ccc(-c2ncco2)cc1-c1ccc(CC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H20BrNO2/c1-18-2-8-22(26-28-14-15-30-26)17-25(18)21-9-3-20(4-10-21)16-24(29)13-7-19-5-11-23(27)12-6-19/h2-15,17H,16H2,1H3/b13-7+
InChIKeyWCHITULMBFKCQS-NTUHNPAUSA-N
MW458.36 g/mol
LogP6.90
Rot. Bonds6

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

(E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one (PubChem CID 161464911) has the molecular formula C26H20BrNO2 and a molecular weight of 458.36 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one
PubChem CID161464911
Molecular FormulaC26H20BrNO2
Molecular Weight458.36 g/mol
Exact Mass457.07
IUPAC Name(E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one
SMILESCc1ccc(-c2ncco2)cc1-c1ccc(CC(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H20BrNO2/c1-18-2-8-22(26-28-14-15-30-26)17-25(18)21-9-3-20(4-10-21)16-24(29)13-7-19-5-11-23(27)12-6-19/h2-15,17H,16H2,1H3/b13-7+
InChIKeyWCHITULMBFKCQS-NTUHNPAUSA-N
XLogP6.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.90
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

(E)-3-(4-bromophenyl)-N-[3-methyl-4-[3-(1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enamide
CID 69287742
2-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]propanamide
CID 59002699
(E)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24831270
2-methyl-5-(1,3-oxazol-2-yl)benzoic acid
CID 170993673
(Z)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]-3-(3-methyl-4-pyridinyl)prop-2-enamide
CID 69286218
3-(2,6-difluorophenyl)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enamide
CID 69285195
2-(dimethylamino)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]butanamide
CID 24830307
(E)-3-(2,5-dimethoxyphenyl)-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enamide
CID 24830945
1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
CID 71405314
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
CID 58144613
2-(2,6-difluorophenyl)-1-[2-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 157281989
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one (CID 161464911) is (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one is Cc1ccc(-c2ncco2)cc1-c1ccc(CC(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one?
The InChIKey is WCHITULMBFKCQS-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H20BrNO2/c1-18-2-8-22(26-28-14-15-30-26)17-25(18)21-9-3-20(4-10-21)16-24(29)13-7-19-5-11-23(27)12-6-19/h2-15,17H,16H2,1H3/b13-7+.
What are the key properties of (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one?
(E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one has a molecular weight of 458.36 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)-1-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161464911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).