4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide

C21H23ClN2O5 — CID 158711552

IUPAC4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
SMILESO=C(Cc1ccnc(C(=O)NC2(CO)CCOCC2)c1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C21H23ClN2O5/c22-16-1-2-19(27)15(11-16)12-17(26)9-14-3-6-23-18(10-14)20(28)24-21(13-25)4-7-29-8-5-21/h1-3,6,10-11,25,27H,4-5,7-9,12-13H2,(H,24,28)
InChIKeyIIUFFEHMSIEXMZ-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.07
Rot. Bonds7

About 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide

4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide (PubChem CID 158711552) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
PubChem CID158711552
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
SMILESO=C(Cc1ccnc(C(=O)NC2(CO)CCOCC2)c1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C21H23ClN2O5/c22-16-1-2-19(27)15(11-16)12-17(26)9-14-3-6-23-18(10-14)20(28)24-21(13-25)4-7-29-8-5-21/h1-3,6,10-11,25,27H,4-5,7-9,12-13H2,(H,24,28)
InChIKeyIIUFFEHMSIEXMZ-UHFFFAOYSA-N
XLogP2.07
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide (CID 158711552) is 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide is O=C(Cc1ccnc(C(=O)NC2(CO)CCOCC2)c1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The InChIKey is IIUFFEHMSIEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c22-16-1-2-19(27)15(11-16)12-17(26)9-14-3-6-23-18(10-14)20(28)24-21(13-25)4-7-29-8-5-21/h1-3,6,10-11,25,27H,4-5,7-9,12-13H2,(H,24,28).
What are the key properties of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158711552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).