ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate

C22H19FN2O4 — CID 67135779

IUPACethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NC(=O)OCc3ccccc3)c(F)c2)ccn1
InChIInChI=1S/C22H19FN2O4/c1-2-28-21(26)20-13-17(10-11-24-20)16-8-9-19(18(23)12-16)25-22(27)29-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyKGLGJCXMOJUQMX-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.81
Rot. Bonds6

About ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate

ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate (PubChem CID 67135779) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
PubChem CID67135779
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Nameethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NC(=O)OCc3ccccc3)c(F)c2)ccn1
InChIInChI=1S/C22H19FN2O4/c1-2-28-21(26)20-13-17(10-11-24-20)16-8-9-19(18(23)12-16)25-22(27)29-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyKGLGJCXMOJUQMX-UHFFFAOYSA-N
XLogP4.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate (CID 67135779) is ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(NC(=O)OCc3ccccc3)c(F)c2)ccn1.
What is the InChIKey of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate?
The InChIKey is KGLGJCXMOJUQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-2-28-21(26)20-13-17(10-11-24-20)16-8-9-19(18(23)12-16)25-22(27)29-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate?
ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 67135779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).