(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one

C20H20F2O6 — CID 167445562

IUPAC(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cc(F)ccc1F
InChIInChI=1S/C20H20F2O6/c1-24-11-27-18-9-15(26-3)10-19(28-12-25-2)20(18)17(23)7-4-13-8-14(21)5-6-16(13)22/h4-10H,11-12H2,1-3H3/b7-4+
InChIKeyBXGUVSUVUCYHPG-QPJJXVBHSA-N
MW394.37 g/mol
LogP3.83
Rot. Bonds10

About (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 167445562) has the molecular formula C20H20F2O6 and a molecular weight of 394.37 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID167445562
Molecular FormulaC20H20F2O6
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cc(F)ccc1F
InChIInChI=1S/C20H20F2O6/c1-24-11-27-18-9-15(26-3)10-19(28-12-25-2)20(18)17(23)7-4-13-8-14(21)5-6-16(13)22/h4-10H,11-12H2,1-3H3/b7-4+
InChIKeyBXGUVSUVUCYHPG-QPJJXVBHSA-N
XLogP3.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 162624424
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
CID 123265992
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (CID 167445562) is (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cc(F)ccc1F.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is BXGUVSUVUCYHPG-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20F2O6/c1-24-11-27-18-9-15(26-3)10-19(28-12-25-2)20(18)17(23)7-4-13-8-14(21)5-6-16(13)22/h4-10H,11-12H2,1-3H3/b7-4+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 394.37 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 167445562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).