1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

C30H20Cl2F2O4 — CID 69448571

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1cc(F)ccc1O.O=C(C=Cc1ccc(F)cc1)c1cccc(Cl)c1O
InChIInChI=1S/2C15H10ClFO2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19;16-13-3-1-2-12(15(13)19)14(18)9-6-10-4-7-11(17)8-5-10/h2*1-9,19H
InChIKeyDXHWVRJXQBJITK-UHFFFAOYSA-N
MW553.39 g/mol
LogP8.16
Rot. Bonds6

About 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 69448571) has the molecular formula C30H20Cl2F2O4 and a molecular weight of 553.39 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
PubChem CID69448571
Molecular FormulaC30H20Cl2F2O4
Molecular Weight553.39 g/mol
Exact Mass552.07
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1)c1cc(F)ccc1O.O=C(C=Cc1ccc(F)cc1)c1cccc(Cl)c1O
InChIInChI=1S/2C15H10ClFO2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19;16-13-3-1-2-12(15(13)19)14(18)9-6-10-4-7-11(17)8-5-10/h2*1-9,19H
InChIKeyDXHWVRJXQBJITK-UHFFFAOYSA-N
XLogP8.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.39
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
3-(3-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 71821318
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one (CID 69448571) is 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1)c1cc(F)ccc1O.O=C(C=Cc1ccc(F)cc1)c1cccc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is DXHWVRJXQBJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10ClFO2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19;16-13-3-1-2-12(15(13)19)14(18)9-6-10-4-7-11(17)8-5-10/h2*1-9,19H.
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 553.39 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69448571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).