(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C18H16BrFO4 — CID 7653657

IUPAC(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C18H16BrFO4/c1-22-15-6-7-17(23-2)12(9-15)4-8-18(21)24-11-13-3-5-14(19)10-16(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyJOPUYZWWOFKNLW-XBXARRHUSA-N
MW395.22 g/mol
LogP4.36
Rot. Bonds6

About (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7653657) has the molecular formula C18H16BrFO4 and a molecular weight of 395.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7653657
Molecular FormulaC18H16BrFO4
Molecular Weight395.22 g/mol
Exact Mass394.02
IUPAC Name(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C18H16BrFO4/c1-22-15-6-7-17(23-2)12(9-15)4-8-18(21)24-11-13-3-5-14(19)10-16(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyJOPUYZWWOFKNLW-XBXARRHUSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654022
2-(3-bromophenoxy)ethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653620
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604525

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7653657) is (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCc2ccc(Br)cc2F)c1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JOPUYZWWOFKNLW-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16BrFO4/c1-22-15-6-7-17(23-2)12(9-15)4-8-18(21)24-11-13-3-5-14(19)10-16(13)20/h3-10H,11H2,1-2H3/b8-4+.
What are the key properties of (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 395.22 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7653657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).