(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one

C18H12ClFO3 — CID 175684475

IUPAC(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(F)cc1/C=C/C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C18H12ClFO3/c1-2-9-23-18-8-5-14(20)10-12(18)3-6-16(21)15-11-13(19)4-7-17(15)22/h1,3-8,10-11,22H,9H2/b6-3+
InChIKeyLJYPVNOCNPFQCF-ZZXKWVIFSA-N
MW330.74 g/mol
LogP4.09
Rot. Bonds5

About (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 175684475) has the molecular formula C18H12ClFO3 and a molecular weight of 330.74 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID175684475
Molecular FormulaC18H12ClFO3
Molecular Weight330.74 g/mol
Exact Mass330.05
IUPAC Name(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(F)cc1/C=C/C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C18H12ClFO3/c1-2-9-23-18-8-5-14(20)10-12(18)3-6-16(21)15-11-13(19)4-7-17(15)22/h1,3-8,10-11,22H,9H2/b6-3+
InChIKeyLJYPVNOCNPFQCF-ZZXKWVIFSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
CID 142897955
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
1-(5-chloro-2-hydroxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 71821316
(E)-1-(5-chloro-2-hydroxyphenyl)-3-(2-sulfanylphenyl)prop-2-en-1-one
CID 101412445
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453
(E)-1-(2,5-dihydroxyphenyl)-3-[2-(hydroxymethoxy)phenyl]prop-2-en-1-one
CID 142661626
1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
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
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 175684475) is (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(F)cc1/C=C/C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is LJYPVNOCNPFQCF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H12ClFO3/c1-2-9-23-18-8-5-14(20)10-12(18)3-6-16(21)15-11-13(19)4-7-17(15)22/h1,3-8,10-11,22H,9H2/b6-3+.
What are the key properties of (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 330.74 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175684475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).