2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one

C22H25ClN2O4 — CID 177312061

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(OC[C@@H](O)CO)nccc2[nH]1
InChIInChI=1S/C22H25ClN2O4/c1-12-7-15(22(2,3)4)16(23)8-14(12)18-9-19(28)20-17(25-18)5-6-24-21(20)29-11-13(27)10-26/h5-9,13,26-27H,10-11H2,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyUMZOJWQUPJVGTM-ZDUSSCGKSA-N
MW416.91 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one

2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one (PubChem CID 177312061) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one
PubChem CID177312061
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(OC[C@@H](O)CO)nccc2[nH]1
InChIInChI=1S/C22H25ClN2O4/c1-12-7-15(22(2,3)4)16(23)8-14(12)18-9-19(28)20-17(25-18)5-6-24-21(20)29-11-13(27)10-26/h5-9,13,26-27H,10-11H2,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyUMZOJWQUPJVGTM-ZDUSSCGKSA-N
XLogP3.58
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one (CID 177312061) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(OC[C@@H](O)CO)nccc2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one?
The InChIKey is UMZOJWQUPJVGTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-12-7-15(22(2,3)4)16(23)8-14(12)18-9-19(28)20-17(25-18)5-6-24-21(20)29-11-13(27)10-26/h5-9,13,26-27H,10-11H2,1-4H3,(H,25,28)/t13-/m0/s1.
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one has a molecular weight of 416.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 177312061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).