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

C18H16BrFO4 — CID 9097003

IUPAC(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C18H16BrFO4/c1-22-16-7-3-12(9-17(16)23-2)11-24-18(21)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyOAJRARQEIVQYST-XBXARRHUSA-N
MW395.22 g/mol
LogP4.36
Rot. Bonds6

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

(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 9097003) has the molecular formula C18H16BrFO4 and a molecular weight of 395.22 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID9097003
Molecular FormulaC18H16BrFO4
Molecular Weight395.22 g/mol
Exact Mass394.02
IUPAC Name(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C18H16BrFO4/c1-22-16-7-3-12(9-17(16)23-2)11-24-18(21)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+
InChIKeyOAJRARQEIVQYST-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

(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55340550
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 9097003) is (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is COc1ccc(COC(=O)/C=C/c2cc(Br)ccc2F)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is OAJRARQEIVQYST-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16BrFO4/c1-22-16-7-3-12(9-17(16)23-2)11-24-18(21)8-4-13-10-14(19)5-6-15(13)20/h3-10H,11H2,1-2H3/b8-4+.
What are the key properties of (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)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 (3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9097003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).