4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol

C22H23ClN2O4 — CID 136500491

IUPAC4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESCCCOc1ccc(CN2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-9-28-15-5-3-14(4-6-15)12-25-8-7-19-17(13-25)22(29-24-19)16-10-18(23)21(27)11-20(16)26/h3-6,10-11,26-27H,2,7-9,12-13H2,1H3
InChIKeyLDITUEUHFHNFGI-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.75
Rot. Bonds6

About 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol

4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (PubChem CID 136500491) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
PubChem CID136500491
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESCCCOc1ccc(CN2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-9-28-15-5-3-14(4-6-15)12-25-8-7-19-17(13-25)22(29-24-19)16-10-18(23)21(27)11-20(16)26/h3-6,10-11,26-27H,2,7-9,12-13H2,1H3
InChIKeyLDITUEUHFHNFGI-UHFFFAOYSA-N
XLogP4.75
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol with MolForge

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Related Compounds

4-chloro-6-[5-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500448
4-chloro-6-[5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 135894508
4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500676
4-chloro-6-[5-[1-(dimethylamino)propan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500587
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
CID 136500773
(4-amino-3-methoxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500626
(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500428
(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500654
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500480
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918713
bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
CID 151375895
6-[(4-butoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The IUPAC name of 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (CID 136500491) is 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is CCCOc1ccc(CN2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)cc1.
What is the InChIKey of 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The InChIKey is LDITUEUHFHNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-2-9-28-15-5-3-14(4-6-15)12-25-8-7-19-17(13-25)22(29-24-19)16-10-18(23)21(27)11-20(16)26/h3-6,10-11,26-27H,2,7-9,12-13H2,1H3.
What are the key properties of 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol has a molecular weight of 414.89 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is sourced from PubChem (CID 136500491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).