(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one

C25H15Cl2F3O3 — CID 54728604

IUPAC(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
SMILESCc1cc(/C=C2\OC(=O)C(c3cc(Cl)cc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H15Cl2F3O3/c1-13-8-14(6-7-18(13)19-4-2-3-5-20(19)25(28,29)30)9-21-23(31)22(24(32)33-21)15-10-16(26)12-17(27)11-15/h2-12,31H,1H3/b21-9-
InChIKeyGMLNXZOVOGDVKN-NKVSQWTQSA-N
MW491.29 g/mol
LogP7.85
Rot. Bonds3

About (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one

(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one (PubChem CID 54728604) has the molecular formula C25H15Cl2F3O3 and a molecular weight of 491.29 g/mol. Its IUPAC name is (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
PubChem CID54728604
Molecular FormulaC25H15Cl2F3O3
Molecular Weight491.29 g/mol
Exact Mass490.04
IUPAC Name(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
SMILESCc1cc(/C=C2\OC(=O)C(c3cc(Cl)cc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H15Cl2F3O3/c1-13-8-14(6-7-18(13)19-4-2-3-5-20(19)25(28,29)30)9-21-23(31)22(24(32)33-21)15-10-16(26)12-17(27)11-15/h2-12,31H,1H3/b21-9-
InChIKeyGMLNXZOVOGDVKN-NKVSQWTQSA-N
XLogP7.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.29
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The IUPAC name of (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one (CID 54728604) is (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The canonical SMILES for (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one is Cc1cc(/C=C2\OC(=O)C(c3cc(Cl)cc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The InChIKey is GMLNXZOVOGDVKN-NKVSQWTQSA-N. The full InChI is InChI=1S/C25H15Cl2F3O3/c1-13-8-14(6-7-18(13)19-4-2-3-5-20(19)25(28,29)30)9-21-23(31)22(24(32)33-21)15-10-16(26)12-17(27)11-15/h2-12,31H,1H3/b21-9-.
What are the key properties of (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one has a molecular weight of 491.29 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one is sourced from PubChem (CID 54728604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).