(E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one

C33H26ClF3O4 — CID 91375300

About (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 91375300) has the molecular formula C33H26ClF3O4 and a molecular weight of 579.01 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 91375300
• Molecular Formula: C33H26ClF3O4
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.15
• IUPAC Name: (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)c2cccc(O)c2)cc(C(F)(F)F)c1.Cc1cccc(/C=C/C(=O)c2cccc(O)c2)c1Cl
• InChI: InChI=1S/C17H13F3O2.C16H13ClO2/c1-11-7-12(9-14(8-11)17(18,19)20)5-6-16(22)13-3-2-4-15(21)10-13;1-11-4-2-5-12(16(11)17)8-9-15(19)13-6-3-7-14(18)10-13/h2-10,21H,1H3;2-10,18H,1H3/b6-5+;9-8+
• InChIKey: HUJZUBSOGYTQIT-ORMZOXKWSA-N
• XLogP: 8.87
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 91375300) is (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2cccc(O)c2)cc(C(F)(F)F)c1.Cc1cccc(/C=C/C(=O)c2cccc(O)c2)c1Cl.

What is the InChIKey of (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is HUJZUBSOGYTQIT-ORMZOXKWSA-N. The full InChI is InChI=1S/C17H13F3O2.C16H13ClO2/c1-11-7-12(9-14(8-11)17(18,19)20)5-6-16(22)13-3-2-4-15(21)10-13;1-11-4-2-5-12(16(11)17)8-9-15(19)13-6-3-7-14(18)10-13/h2-10,21H,1H3;2-10,18H,1H3/b6-5+;9-8+.

What are the key properties of (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 579.01 g/mol, XLogP of 8.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 91375300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).