(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C25H18ClFO3S — CID 19561435

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C25H18ClFO3S/c26-22-15-18(27)6-12-24(22)29-16-20-8-7-19(30-20)9-11-23(28)25-13-10-21(31-25)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b11-9+
InChIKeyDFEVHUMAFAQKGP-PKNBQFBNSA-N
MW452.93 g/mol
LogP7.20
Rot. Bonds8

About (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19561435) has the molecular formula C25H18ClFO3S and a molecular weight of 452.93 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19561435
Molecular FormulaC25H18ClFO3S
Molecular Weight452.93 g/mol
Exact Mass452.06
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C25H18ClFO3S/c26-22-15-18(27)6-12-24(22)29-16-20-8-7-19(30-20)9-11-23(28)25-13-10-21(31-25)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b11-9+
InChIKeyDFEVHUMAFAQKGP-PKNBQFBNSA-N
XLogP7.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 57.20
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)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557081
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540697
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
CID 19561383
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544697
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19561435) is (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is DFEVHUMAFAQKGP-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H18ClFO3S/c26-22-15-18(27)6-12-24(22)29-16-20-8-7-19(30-20)9-11-23(28)25-13-10-21(31-25)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b11-9+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 452.93 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).