2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate

C18H13BrFO5- — CID 7973436

IUPAC2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2cc(Br)ccc2F)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H14BrFO5/c1-24-17-9-12(3-7-16(17)25-10-18(22)23)15(21)6-2-11-8-13(19)4-5-14(11)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b6-2+
InChIKeyPWDACYPIGNIOAW-QHHAFSJGSA-M
MW408.20 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate

2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (PubChem CID 7973436) has the molecular formula C18H13BrFO5- and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
PubChem CID7973436
Molecular FormulaC18H13BrFO5-
Molecular Weight408.20 g/mol
Exact Mass406.99
IUPAC Name2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2cc(Br)ccc2F)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H14BrFO5/c1-24-17-9-12(3-7-16(17)25-10-18(22)23)15(21)6-2-11-8-13(19)4-5-14(11)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b6-2+
InChIKeyPWDACYPIGNIOAW-QHHAFSJGSA-M
XLogP2.62
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
2-[4-[(E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9033299
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (CID 7973436) is 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is COc1cc(C(=O)/C=C/c2cc(Br)ccc2F)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The InChIKey is PWDACYPIGNIOAW-QHHAFSJGSA-M. The full InChI is InChI=1S/C18H14BrFO5/c1-24-17-9-12(3-7-16(17)25-10-18(22)23)15(21)6-2-11-8-13(19)4-5-14(11)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b6-2+.
What are the key properties of 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate has a molecular weight of 408.20 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 7973436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).