methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate

C26H28FNO4 — CID 19818571

IUPACmethyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCCn1c(C(C)C)c(C(=O)OC)c(-c2ccc(F)cc2)c(COCc2ccccc2)c1=O
InChIInChI=1S/C26H28FNO4/c1-5-28-24(17(2)3)23(26(30)31-4)22(19-11-13-20(27)14-12-19)21(25(28)29)16-32-15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyJXGNRJWBDDJFTP-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.30
Rot. Bonds8

About methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate

methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 19818571) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate
PubChem CID19818571
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Namemethyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCCn1c(C(C)C)c(C(=O)OC)c(-c2ccc(F)cc2)c(COCc2ccccc2)c1=O
InChIInChI=1S/C26H28FNO4/c1-5-28-24(17(2)3)23(26(30)31-4)22(19-11-13-20(27)14-12-19)21(25(28)29)16-32-15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyJXGNRJWBDDJFTP-UHFFFAOYSA-N
XLogP5.30
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate (CID 19818571) is methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate is CCn1c(C(C)C)c(C(=O)OC)c(-c2ccc(F)cc2)c(COCc2ccccc2)c1=O.
What is the InChIKey of methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is JXGNRJWBDDJFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-5-28-24(17(2)3)23(26(30)31-4)22(19-11-13-20(27)14-12-19)21(25(28)29)16-32-15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate?
methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-(4-fluorophenyl)-6-oxo-5-(phenylmethoxymethyl)-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 19818571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).