3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

C25H13ClF6O3 — CID 3444003

IUPAC3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C25H13ClF6O3/c26-19-7-4-16(25(30,31)32)13-18(19)22-9-6-17(34-22)5-8-20(33)23-11-10-21(35-23)14-2-1-3-15(12-14)24(27,28)29/h1-13H
InChIKeyAEIITPZBHIMDIA-UHFFFAOYSA-N
MW510.82 g/mol
LogP8.79
Rot. Bonds5

About 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (PubChem CID 3444003) has the molecular formula C25H13ClF6O3 and a molecular weight of 510.82 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
PubChem CID3444003
Molecular FormulaC25H13ClF6O3
Molecular Weight510.82 g/mol
Exact Mass510.05
IUPAC Name3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C25H13ClF6O3/c26-19-7-4-16(25(30,31)32)13-18(19)22-9-6-17(34-22)5-8-20(33)23-11-10-21(35-23)14-2-1-3-15(12-14)24(27,28)29/h1-13H
InChIKeyAEIITPZBHIMDIA-UHFFFAOYSA-N
XLogP8.79
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444153
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
CID 3444005
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 3283792
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6287121
3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 136659592
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
N-[3-[3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736164
4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4710043
2-[(Z)-prop-1-enyl]-5-[3-(trifluoromethyl)phenyl]furan
CID 134300663
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 3516344
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 4709883

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (CID 3444003) is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is AEIITPZBHIMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF6O3/c26-19-7-4-16(25(30,31)32)13-18(19)22-9-6-17(34-22)5-8-20(33)23-11-10-21(35-23)14-2-1-3-15(12-14)24(27,28)29/h1-13H.
What are the key properties of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 510.82 g/mol, XLogP of 8.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 3444003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).