4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide

C26H27ClN2O5 — CID 66668534

IUPAC4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(C(=O)NCC(O)CO)cc1
InChIInChI=1S/C26H27ClN2O5/c1-16-11-20(27)8-9-22(16)23(12-24(32)19-7-10-25(33)29(2)14-19)17-3-5-18(6-4-17)26(34)28-13-21(31)15-30/h3-11,14,21,23,30-31H,12-13,15H2,1-2H3,(H,28,34)
InChIKeyNUOYCKXDQTZCHH-UHFFFAOYSA-N
MW482.96 g/mol
LogP2.84
Rot. Bonds9

About 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide

4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide (PubChem CID 66668534) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide.

Molecular Properties

Compound Name4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
PubChem CID66668534
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(C(=O)NCC(O)CO)cc1
InChIInChI=1S/C26H27ClN2O5/c1-16-11-20(27)8-9-22(16)23(12-24(32)19-7-10-25(33)29(2)14-19)17-3-5-18(6-4-17)26(34)28-13-21(31)15-30/h3-11,14,21,23,30-31H,12-13,15H2,1-2H3,(H,28,34)
InChIKeyNUOYCKXDQTZCHH-UHFFFAOYSA-N
XLogP2.84
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide?
The IUPAC name of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide (CID 66668534) is 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide.
What is the SMILES notation for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide?
The canonical SMILES for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide is Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(C(=O)NCC(O)CO)cc1.
What is the InChIKey of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide?
The InChIKey is NUOYCKXDQTZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-16-11-20(27)8-9-22(16)23(12-24(32)19-7-10-25(33)29(2)14-19)17-3-5-18(6-4-17)26(34)28-13-21(31)15-30/h3-11,14,21,23,30-31H,12-13,15H2,1-2H3,(H,28,34).
What are the key properties of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide?
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide has a molecular weight of 482.96 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide is sourced from PubChem (CID 66668534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).