(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C19H18BrFO3 — CID 68506990

IUPAC(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCBr
InChIInChI=1S/C19H18BrFO3/c1-23-19-13-14(4-10-18(19)24-12-2-11-20)3-9-17(22)15-5-7-16(21)8-6-15/h3-10,13H,2,11-12H2,1H3/b9-3+
InChIKeyYPPAGDAXRHARDB-YCRREMRBSA-N
MW393.25 g/mol
LogP4.89
Rot. Bonds8

About (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 68506990) has the molecular formula C19H18BrFO3 and a molecular weight of 393.25 g/mol. Its IUPAC name is (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID68506990
Molecular FormulaC19H18BrFO3
Molecular Weight393.25 g/mol
Exact Mass392.04
IUPAC Name(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCBr
InChIInChI=1S/C19H18BrFO3/c1-23-19-13-14(4-10-18(19)24-12-2-11-20)3-9-17(22)15-5-7-16(21)8-6-15/h3-10,13H,2,11-12H2,1H3/b9-3+
InChIKeyYPPAGDAXRHARDB-YCRREMRBSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 45028667
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 170877086
N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 27112870

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 68506990) is (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCBr.
What is the InChIKey of (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is YPPAGDAXRHARDB-YCRREMRBSA-N. The full InChI is InChI=1S/C19H18BrFO3/c1-23-19-13-14(4-10-18(19)24-12-2-11-20)3-9-17(22)15-5-7-16(21)8-6-15/h3-10,13H,2,11-12H2,1H3/b9-3+.
What are the key properties of (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 393.25 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 68506990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).