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

C20H21FO6 — CID 167445564

IUPAC(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C20H21FO6/c1-23-12-26-18-10-16(25-3)11-19(27-13-24-2)20(18)17(22)8-7-14-5-4-6-15(21)9-14/h4-11H,12-13H2,1-3H3/b8-7+
InChIKeyFMBBJVWWBCTQBT-BQYQJAHWSA-N
MW376.38 g/mol
LogP3.70
Rot. Bonds10

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

(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 167445564) has the molecular formula C20H21FO6 and a molecular weight of 376.38 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID167445564
Molecular FormulaC20H21FO6
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C20H21FO6/c1-23-12-26-18-10-16(25-3)11-19(27-13-24-2)20(18)17(22)8-7-14-5-4-6-15(21)9-14/h4-11H,12-13H2,1-3H3/b8-7+
InChIKeyFMBBJVWWBCTQBT-BQYQJAHWSA-N
XLogP3.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.70
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-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445562
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (CID 167445564) is (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is FMBBJVWWBCTQBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21FO6/c1-23-12-26-18-10-16(25-3)11-19(27-13-24-2)20(18)17(22)8-7-14-5-4-6-15(21)9-14/h4-11H,12-13H2,1-3H3/b8-7+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 376.38 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 167445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).