2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one

C23H16F3NO4 — CID 70685789

IUPAC2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESO=c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(CO)[nH]c2ccccc12
InChIInChI=1S/C23H16F3NO4/c24-23(25,26)31-17-11-9-16(10-12-17)30-15-7-5-14(6-8-15)21-20(13-28)27-19-4-2-1-3-18(19)22(21)29/h1-12,28H,13H2,(H,27,29)
InChIKeyNNQDUTNVXIDSEG-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.38
Rot. Bonds5

About 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one

2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 70685789) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID70685789
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Name2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESO=c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(CO)[nH]c2ccccc12
InChIInChI=1S/C23H16F3NO4/c24-23(25,26)31-17-11-9-16(10-12-17)30-15-7-5-14(6-8-15)21-20(13-28)27-19-4-2-1-3-18(19)22(21)29/h1-12,28H,13H2,(H,27,29)
InChIKeyNNQDUTNVXIDSEG-UHFFFAOYSA-N
XLogP5.38
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (CID 70685789) is 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is O=c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(CO)[nH]c2ccccc12.
What is the InChIKey of 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is NNQDUTNVXIDSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4/c24-23(25,26)31-17-11-9-16(10-12-17)30-15-7-5-14(6-8-15)21-20(13-28)27-19-4-2-1-3-18(19)22(21)29/h1-12,28H,13H2,(H,27,29).
What are the key properties of 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 427.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 70685789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).