4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one

C22H21ClN2O4 — CID 53476498

IUPAC4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1-c1ccc(OCC(O)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O4/c23-16-3-4-17(24-12-16)13-28-20-9-10-25(22(27)11-20)18-5-7-19(8-6-18)29-14-21(26)15-1-2-15/h3-12,15,21,26H,1-2,13-14H2
InChIKeyPEMVXBXNDJKWFN-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.61
Rot. Bonds8

About 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one

4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one (PubChem CID 53476498) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one
PubChem CID53476498
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1-c1ccc(OCC(O)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O4/c23-16-3-4-17(24-12-16)13-28-20-9-10-25(22(27)11-20)18-5-7-19(8-6-18)29-14-21(26)15-1-2-15/h3-12,15,21,26H,1-2,13-14H2
InChIKeyPEMVXBXNDJKWFN-UHFFFAOYSA-N
XLogP3.61
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one (CID 53476498) is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one is O=c1cc(OCc2ccc(Cl)cn2)ccn1-c1ccc(OCC(O)C2CC2)cc1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one?
The InChIKey is PEMVXBXNDJKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c23-16-3-4-17(24-12-16)13-28-20-9-10-25(22(27)11-20)18-5-7-19(8-6-18)29-14-21(26)15-1-2-15/h3-12,15,21,26H,1-2,13-14H2.
What are the key properties of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one?
4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one has a molecular weight of 412.87 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 53476498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).