4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

C20H16BrF3O4 — CID 68858399

IUPAC4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCC(C)Oc1c(/C=C/C(=O)c2ccc(Br)cc2)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C20H16BrF3O4/c1-11(2)28-18-13(5-9-15(19(26)27)17(18)20(22,23)24)6-10-16(25)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,26,27)/b10-6+
InChIKeyWBSYYGUNXDPWGR-UXBLZVDNSA-N
MW457.24 g/mol
LogP5.85
Rot. Bonds6

About 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (PubChem CID 68858399) has the molecular formula C20H16BrF3O4 and a molecular weight of 457.24 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
PubChem CID68858399
Molecular FormulaC20H16BrF3O4
Molecular Weight457.24 g/mol
Exact Mass456.02
IUPAC Name4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCC(C)Oc1c(/C=C/C(=O)c2ccc(Br)cc2)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C20H16BrF3O4/c1-11(2)28-18-13(5-9-15(19(26)27)17(18)20(22,23)24)6-10-16(25)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,26,27)/b10-6+
InChIKeyWBSYYGUNXDPWGR-UXBLZVDNSA-N
XLogP5.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
CID 89260379
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
CID 25062862
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid
CID 141179122
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (CID 68858399) is 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is CC(C)Oc1c(/C=C/C(=O)c2ccc(Br)cc2)ccc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The InChIKey is WBSYYGUNXDPWGR-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H16BrF3O4/c1-11(2)28-18-13(5-9-15(19(26)27)17(18)20(22,23)24)6-10-16(25)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,26,27)/b10-6+.
What are the key properties of 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid has a molecular weight of 457.24 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 68858399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).