(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid

C18H16BrNO4 — CID 89366289

IUPAC(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/C)C(=O)O)C(=O)c1c(-c2ccc(Br)cc2)noc1C
InChIInChI=1S/C18H16BrNO4/c1-4-12(9-10(2)18(22)23)17(21)15-11(3)24-20-16(15)13-5-7-14(19)8-6-13/h4-9H,1-3H3,(H,22,23)/b10-9+,12-4+
InChIKeyPXSBGSJSAUNILM-SVSYPLOBSA-N
MW390.23 g/mol
LogP4.57
Rot. Bonds5

About (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid

(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid (PubChem CID 89366289) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid
PubChem CID89366289
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/C)C(=O)O)C(=O)c1c(-c2ccc(Br)cc2)noc1C
InChIInChI=1S/C18H16BrNO4/c1-4-12(9-10(2)18(22)23)17(21)15-11(3)24-20-16(15)13-5-7-14(19)8-6-13/h4-9H,1-3H3,(H,22,23)/b10-9+,12-4+
InChIKeyPXSBGSJSAUNILM-SVSYPLOBSA-N
XLogP4.57
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
N-[(4-bromophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219034
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
CID 174548032
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
3-(4-bromophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805617
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate
CID 175090584
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 69268513
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate
CID 68862218

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid (CID 89366289) is (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid is C/C=C(\C=C(/C)C(=O)O)C(=O)c1c(-c2ccc(Br)cc2)noc1C.
What is the InChIKey of (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid?
The InChIKey is PXSBGSJSAUNILM-SVSYPLOBSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-4-12(9-10(2)18(22)23)17(21)15-11(3)24-20-16(15)13-5-7-14(19)8-6-13/h4-9H,1-3H3,(H,22,23)/b10-9+,12-4+.
What are the key properties of (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid?
(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid has a molecular weight of 390.23 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 89366289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).