[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate

C26H25FN2O3 — CID 87388433

IUPAC[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1C(OC=O)c1ccncc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25FN2O3/c1-16-14-26(2,3)29-21-8-7-20(19-6-5-18(27)13-22(19)31-4)24(23(16)21)25(32-15-30)17-9-11-28-12-10-17/h5-15,25,29H,1-4H3
InChIKeyPLGNKOZXZWQLHA-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.77
Rot. Bonds6

About [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate

[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate (PubChem CID 87388433) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate.

Molecular Properties

Compound Name[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate
PubChem CID87388433
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1C(OC=O)c1ccncc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25FN2O3/c1-16-14-26(2,3)29-21-8-7-20(19-6-5-18(27)13-22(19)31-4)24(23(16)21)25(32-15-30)17-9-11-28-12-10-17/h5-15,25,29H,1-4H3
InChIKeyPLGNKOZXZWQLHA-UHFFFAOYSA-N
XLogP5.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate?
The IUPAC name of [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate (CID 87388433) is [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate.
What is the SMILES notation for [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate?
The canonical SMILES for [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate is COc1cc(F)ccc1-c1ccc2c(c1C(OC=O)c1ccncc1)C(C)=CC(C)(C)N2.
What is the InChIKey of [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate?
The InChIKey is PLGNKOZXZWQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-16-14-26(2,3)29-21-8-7-20(19-6-5-18(27)13-22(19)31-4)24(23(16)21)25(32-15-30)17-9-11-28-12-10-17/h5-15,25,29H,1-4H3.
What are the key properties of [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate?
[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate has a molecular weight of 432.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate is sourced from PubChem (CID 87388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).