(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one

C21H18F6O4 — CID 19542889

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C21H18F6O4/c1-29-18-9-3-13(10-15(18)11-30-12-21(26,27)19(22)23)2-8-17(28)14-4-6-16(7-5-14)31-20(24)25/h2-10,19-20H,11-12H2,1H3/b8-2+
InChIKeyLERQQHPZLMJILE-KRXBUXKQSA-N
MW448.36 g/mol
LogP5.61
Rot. Bonds11

About (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19542889) has the molecular formula C21H18F6O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
PubChem CID19542889
Molecular FormulaC21H18F6O4
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C21H18F6O4/c1-29-18-9-3-13(10-15(18)11-30-12-21(26,27)19(22)23)2-8-17(28)14-4-6-16(7-5-14)31-20(24)25/h2-10,19-20H,11-12H2,1H3/b8-2+
InChIKeyLERQQHPZLMJILE-KRXBUXKQSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542767
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542925
(E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545167
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
CID 19562837
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542998
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one (CID 19542889) is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COCC(F)(F)C(F)F.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is LERQQHPZLMJILE-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H18F6O4/c1-29-18-9-3-13(10-15(18)11-30-12-21(26,27)19(22)23)2-8-17(28)14-4-6-16(7-5-14)31-20(24)25/h2-10,19-20H,11-12H2,1H3/b8-2+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 448.36 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).