(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

C17H11ClF4O2 — CID 88645389

IUPAC(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF4O2/c18-13-6-4-12(5-7-13)15(23)10-3-11-1-8-14(9-2-11)24-17(21,22)16(19)20/h1-10,16H/b10-3+
InChIKeyCLXUSCQJXRBDAL-XCVCLJGOSA-N
MW358.72 g/mol
LogP5.47
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (PubChem CID 88645389) has the molecular formula C17H11ClF4O2 and a molecular weight of 358.72 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
PubChem CID88645389
Molecular FormulaC17H11ClF4O2
Molecular Weight358.72 g/mol
Exact Mass358.04
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF4O2/c18-13-6-4-12(5-7-13)15(23)10-3-11-1-8-14(9-2-11)24-17(21,22)16(19)20/h1-10,16H/b10-3+
InChIKeyCLXUSCQJXRBDAL-XCVCLJGOSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.72
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 71834051
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenesulfonyl chloride
CID 91170423
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
CID 6066661
4-chloro-N'-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]benzohydrazide
CID 2741847
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (CID 88645389) is (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CLXUSCQJXRBDAL-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H11ClF4O2/c18-13-6-4-12(5-7-13)15(23)10-3-11-1-8-14(9-2-11)24-17(21,22)16(19)20/h1-10,16H/b10-3+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 358.72 g/mol, XLogP of 5.47, 6 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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 88645389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).