2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid

C17H12BrFO4 — CID 9448850

IUPAC2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)/C=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrFO4/c18-13-6-4-11(15(19)9-13)5-7-16(20)12-2-1-3-14(8-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b7-5+
InChIKeyVXTWMYJWDGKWHD-FNORWQNLSA-N
MW379.18 g/mol
LogP3.95
Rot. Bonds6

About 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid

2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 9448850) has the molecular formula C17H12BrFO4 and a molecular weight of 379.18 g/mol. Its IUPAC name is 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID9448850
Molecular FormulaC17H12BrFO4
Molecular Weight379.18 g/mol
Exact Mass377.99
IUPAC Name2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)/C=C/c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H12BrFO4/c18-13-6-4-11(15(19)9-13)5-7-16(20)12-2-1-3-14(8-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b7-5+
InChIKeyVXTWMYJWDGKWHD-FNORWQNLSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.95
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

3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 146315478
(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 169487983
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
2-[(4-bromo-2-fluorophenyl)methylideneamino]oxyacetic acid
CID 77013172
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
2-[3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920903

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid (CID 9448850) is 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)/C=C/c2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is VXTWMYJWDGKWHD-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12BrFO4/c18-13-6-4-11(15(19)9-13)5-7-16(20)12-2-1-3-14(8-12)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b7-5+.
What are the key properties of 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 379.18 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 9448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).