(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one

C16H9ClF4O2 — CID 102199778

IUPAC(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1c(F)c(F)c(/C=C/C(=O)c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C16H9ClF4O2/c1-23-16-14(20)12(18)10(13(19)15(16)21)6-7-11(22)8-2-4-9(17)5-3-8/h2-7H,1H3/b7-6+
InChIKeyPSGBIQRKRTYWLT-VOTSOKGWSA-N
MW344.69 g/mol
LogP4.80
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 102199778) has the molecular formula C16H9ClF4O2 and a molecular weight of 344.69 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID102199778
Molecular FormulaC16H9ClF4O2
Molecular Weight344.69 g/mol
Exact Mass344.02
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1c(F)c(F)c(/C=C/C(=O)c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C16H9ClF4O2/c1-23-16-14(20)12(18)10(13(19)15(16)21)6-7-11(22)8-2-4-9(17)5-3-8/h2-7H,1H3/b7-6+
InChIKeyPSGBIQRKRTYWLT-VOTSOKGWSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one (CID 102199778) is (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one is COc1c(F)c(F)c(/C=C/C(=O)c2ccc(Cl)cc2)c(F)c1F.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PSGBIQRKRTYWLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H9ClF4O2/c1-23-16-14(20)12(18)10(13(19)15(16)21)6-7-11(22)8-2-4-9(17)5-3-8/h2-7H,1H3/b7-6+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 344.69 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102199778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).