(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one

C23H19BrFNO3 — CID 47006164

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C23H19BrFNO3/c24-18-4-1-16(2-5-18)23-10-7-19(29-23)6-9-22(27)17-3-8-21(20(25)15-17)26-11-13-28-14-12-26/h1-10,15H,11-14H2/b9-6+
InChIKeyDTSVYUCTJKPDFE-RMKNXTFCSA-N
MW456.31 g/mol
LogP5.58
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 47006164) has the molecular formula C23H19BrFNO3 and a molecular weight of 456.31 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID47006164
Molecular FormulaC23H19BrFNO3
Molecular Weight456.31 g/mol
Exact Mass455.05
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C23H19BrFNO3/c24-18-4-1-16(2-5-18)23-10-7-19(29-23)6-9-22(27)17-3-8-21(20(25)15-17)26-11-13-28-14-12-26/h1-10,15H,11-14H2/b9-6+
InChIKeyDTSVYUCTJKPDFE-RMKNXTFCSA-N
XLogP5.58
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.58
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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-morpholin-4-ylphenyl)prop-2-en-1-one
CID 47016516
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one
CID 126814441
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(3-morpholin-4-ylphenyl)prop-2-en-1-one
CID 47016523
(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 28689023
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
(E)-3-[2-(difluoromethoxy)phenyl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684935
1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345
3-[3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 71898468
3-(5-ethoxy-2-pyridinyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 71844078
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684982

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 47006164) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is DTSVYUCTJKPDFE-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H19BrFNO3/c24-18-4-1-16(2-5-18)23-10-7-19(29-23)6-9-22(27)17-3-8-21(20(25)15-17)26-11-13-28-14-12-26/h1-10,15H,11-14H2/b9-6+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 456.31 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 47006164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).