(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H24FNO5 — CID 170605212

IUPAC(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C22H24FNO5/c1-26-20-12-16(13-21(27-2)22(20)28-3)19(25)7-5-15-4-6-17(23)14-18(15)24-8-10-29-11-9-24/h4-7,12-14H,8-11H2,1-3H3/b7-5+
InChIKeyDSEHYKWATDAJHB-FNORWQNLSA-N
MW401.43 g/mol
LogP3.58
Rot. Bonds7

About (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 170605212) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID170605212
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C22H24FNO5/c1-26-20-12-16(13-21(27-2)22(20)28-3)19(25)7-5-15-4-6-17(23)14-18(15)24-8-10-29-11-9-24/h4-7,12-14H,8-11H2,1-3H3/b7-5+
InChIKeyDSEHYKWATDAJHB-FNORWQNLSA-N
XLogP3.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 170605212) is (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(F)cc2N2CCOCC2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DSEHYKWATDAJHB-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-26-20-12-16(13-21(27-2)22(20)28-3)19(25)7-5-15-4-6-17(23)14-18(15)24-8-10-29-11-9-24/h4-7,12-14H,8-11H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 401.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2-morpholin-4-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 170605212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).