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

C25H16ClF3O3 — CID 54728608

IUPAC(5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
SMILESCc1cc(/C=C2\OC(=O)C(c3cccc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H16ClF3O3/c1-14-11-15(9-10-18(14)19-7-2-3-8-20(19)25(27,28)29)12-21-23(30)22(24(31)32-21)16-5-4-6-17(26)13-16/h2-13,30H,1H3/b21-12-
InChIKeyVYRDVWAOGADGEZ-MTJSOVHGSA-N
MW456.85 g/mol
LogP7.20
Rot. Bonds3

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

(5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one (PubChem CID 54728608) has the molecular formula C25H16ClF3O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
PubChem CID54728608
Molecular FormulaC25H16ClF3O3
Molecular Weight456.85 g/mol
Exact Mass456.07
IUPAC Name(5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one
SMILESCc1cc(/C=C2\OC(=O)C(c3cccc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H16ClF3O3/c1-14-11-15(9-10-18(14)19-7-2-3-8-20(19)25(27,28)29)12-21-23(30)22(24(31)32-21)16-5-4-6-17(26)13-16/h2-13,30H,1H3/b21-12-
InChIKeyVYRDVWAOGADGEZ-MTJSOVHGSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The IUPAC name of (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one (CID 54728608) is (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The canonical SMILES for (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one is Cc1cc(/C=C2\OC(=O)C(c3cccc(Cl)c3)=C2O)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
The InChIKey is VYRDVWAOGADGEZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H16ClF3O3/c1-14-11-15(9-10-18(14)19-7-2-3-8-20(19)25(27,28)29)12-21-23(30)22(24(31)32-21)16-5-4-6-17(26)13-16/h2-13,30H,1H3/b21-12-.
What are the key properties of (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one?
(5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one has a molecular weight of 456.85 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chlorophenyl)-4-hydroxy-5-[[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]furan-2-one is sourced from PubChem (CID 54728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).