5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one

C28H28FNO4 — CID 151128827

IUPAC5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCOCc3ccccc3)c12
InChIInChI=1S/C28H28FNO4/c1-3-16-34-25-14-13-24(29)26-27(25)30(15-17-33-19-20-7-5-4-6-8-20)18-23(28(26)31)21-9-11-22(32-2)12-10-21/h4-14,18H,3,15-17,19H2,1-2H3
InChIKeyMTTPSMVQAZAAEJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.82
Rot. Bonds10

About 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one

5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one (PubChem CID 151128827) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
PubChem CID151128827
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCOCc3ccccc3)c12
InChIInChI=1S/C28H28FNO4/c1-3-16-34-25-14-13-24(29)26-27(25)30(15-17-33-19-20-7-5-4-6-8-20)18-23(28(26)31)21-9-11-22(32-2)12-10-21/h4-14,18H,3,15-17,19H2,1-2H3
InChIKeyMTTPSMVQAZAAEJ-UHFFFAOYSA-N
XLogP5.82
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one?
The IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one (CID 151128827) is 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one.
What is the SMILES notation for 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one?
The canonical SMILES for 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCOCc3ccccc3)c12.
What is the InChIKey of 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one?
The InChIKey is MTTPSMVQAZAAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-3-16-34-25-14-13-24(29)26-27(25)30(15-17-33-19-20-7-5-4-6-8-20)18-23(28(26)31)21-9-11-22(32-2)12-10-21/h4-14,18H,3,15-17,19H2,1-2H3.
What are the key properties of 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one?
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one has a molecular weight of 461.53 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one is sourced from PubChem (CID 151128827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).