(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

C23H20F3NO5 — CID 164627705

IUPAC(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/c2ccc3ccc(C(F)(F)F)cc3n2)cc1OCOC
InChIInChI=1S/C23H20F3NO5/c1-29-13-31-21-10-5-16(11-22(21)32-14-30-2)20(28)9-8-18-7-4-15-3-6-17(23(24,25)26)12-19(15)27-18/h3-12H,13-14H2,1-2H3/b9-8+
InChIKeyTXXUINYUABYSBE-CMDGGOBGSA-N
MW447.41 g/mol
LogP5.12
Rot. Bonds9

About (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 164627705) has the molecular formula C23H20F3NO5 and a molecular weight of 447.41 g/mol. Its IUPAC name is (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID164627705
Molecular FormulaC23H20F3NO5
Molecular Weight447.41 g/mol
Exact Mass447.13
IUPAC Name(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/c2ccc3ccc(C(F)(F)F)cc3n2)cc1OCOC
InChIInChI=1S/C23H20F3NO5/c1-29-13-31-21-10-5-16(11-22(21)32-14-30-2)20(28)9-8-18-7-4-15-3-6-17(23(24,25)26)12-19(15)27-18/h3-12H,13-14H2,1-2H3/b9-8+
InChIKeyTXXUINYUABYSBE-CMDGGOBGSA-N
XLogP5.12
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (CID 164627705) is (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is COCOc1ccc(C(=O)/C=C/c2ccc3ccc(C(F)(F)F)cc3n2)cc1OCOC.
What is the InChIKey of (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is TXXUINYUABYSBE-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20F3NO5/c1-29-13-31-21-10-5-16(11-22(21)32-14-30-2)20(28)9-8-18-7-4-15-3-6-17(23(24,25)26)12-19(15)27-18/h3-12H,13-14H2,1-2H3/b9-8+.
What are the key properties of (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 447.41 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164627705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).