3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid

C14H12BrNO4 — CID 76983122

IUPAC3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(COc2ccc(C=CC(=O)O)cc2Br)on1
InChIInChI=1S/C14H12BrNO4/c1-9-6-11(20-16-9)8-19-13-4-2-10(7-12(13)15)3-5-14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRDIKNKLEJFJRIU-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.42
Rot. Bonds5

About 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 76983122) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID76983122
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(COc2ccc(C=CC(=O)O)cc2Br)on1
InChIInChI=1S/C14H12BrNO4/c1-9-6-11(20-16-9)8-19-13-4-2-10(7-12(13)15)3-5-14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRDIKNKLEJFJRIU-UHFFFAOYSA-N
XLogP3.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983069
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methanamine
CID 63044789
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid
CID 118653843

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 76983122) is 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1cc(COc2ccc(C=CC(=O)O)cc2Br)on1.
What is the InChIKey of 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is RDIKNKLEJFJRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-9-6-11(20-16-9)8-19-13-4-2-10(7-12(13)15)3-5-14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).