(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H19FO5 — CID 55353370

IUPAC(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H19FO5/c1-25-20-12-15(13-21(26-2)22(20)27-3)18(24)10-8-17-9-11-19(28-17)14-4-6-16(23)7-5-14/h4-13H,1-3H3/b10-8+
InChIKeyABZGGCNIBYIRKA-CSKARUKUSA-N
MW382.39 g/mol
LogP5.01
Rot. Bonds7

About (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 55353370) has the molecular formula C22H19FO5 and a molecular weight of 382.39 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID55353370
Molecular FormulaC22H19FO5
Molecular Weight382.39 g/mol
Exact Mass382.12
IUPAC Name(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H19FO5/c1-25-20-12-15(13-21(26-2)22(20)27-3)18(24)10-8-17-9-11-19(28-17)14-4-6-16(23)7-5-14/h4-13H,1-3H3/b10-8+
InChIKeyABZGGCNIBYIRKA-CSKARUKUSA-N
XLogP5.01
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

methyl 5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]furan-2-carboxylate
CID 47083650
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345
4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4874909
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17128518

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 55353370) is (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc(OC)c1OC.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ABZGGCNIBYIRKA-CSKARUKUSA-N. The full InChI is InChI=1S/C22H19FO5/c1-25-20-12-15(13-21(26-2)22(20)27-3)18(24)10-8-17-9-11-19(28-17)14-4-6-16(23)7-5-14/h4-13H,1-3H3/b10-8+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 382.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55353370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).