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

C21H21ClN2O3 — CID 136500676

IUPAC4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2onc3c2CN(CCCc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c22-17-11-15(19(25)12-20(17)26)21-16-13-24(10-8-18(16)23-27-21)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11-12,25-26H,4,7-10,13H2
InChIKeyWEMKDTMDMSOVHS-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.40
Rot. Bonds5

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

4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (PubChem CID 136500676) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
PubChem CID136500676
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2onc3c2CN(CCCc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c22-17-11-15(19(25)12-20(17)26)21-16-13-24(10-8-18(16)23-27-21)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11-12,25-26H,4,7-10,13H2
InChIKeyWEMKDTMDMSOVHS-UHFFFAOYSA-N
XLogP4.40
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[5-(3-phenylpropyl)-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-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (CID 136500676) is 4-chloro-6-[5-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is Oc1cc(O)c(-c2onc3c2CN(CCCc2ccccc2)CC3)cc1Cl.
What is the InChIKey of 4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The InChIKey is WEMKDTMDMSOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-17-11-15(19(25)12-20(17)26)21-16-13-24(10-8-18(16)23-27-21)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11-12,25-26H,4,7-10,13H2.
What are the key properties of 4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol has a molecular weight of 384.86 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is sourced from PubChem (CID 136500676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).