4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol

C19H17NO5 — CID 727517

IUPAC4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESCc1noc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17NO5/c1-11-18(12-3-6-16-17(9-12)24-8-2-7-23-16)19(25-20-11)14-5-4-13(21)10-15(14)22/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyPSHCPBCQGGUKQJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.89
Rot. Bonds2

About 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol (PubChem CID 727517) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
PubChem CID727517
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESCc1noc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17NO5/c1-11-18(12-3-6-16-17(9-12)24-8-2-7-23-16)19(25-20-11)14-5-4-13(21)10-15(14)22/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyPSHCPBCQGGUKQJ-UHFFFAOYSA-N
XLogP3.89
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol (CID 727517) is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol is Cc1noc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol?
The InChIKey is PSHCPBCQGGUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11-18(12-3-6-16-17(9-12)24-8-2-7-23-16)19(25-20-11)14-5-4-13(21)10-15(14)22/h3-6,9-10,21-22H,2,7-8H2,1H3.
What are the key properties of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol?
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol has a molecular weight of 339.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 727517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).