[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C19H18ClN3O6 — CID 23404986

IUPAC[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(O)c(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C19H18ClN3O6/c1-10(2)19(27)29-9-12(24)8-28-13-6-16(25)18(17(26)7-13)23-21-14-4-3-11(20)5-15(14)22-23/h3-7,12,24-26H,1,8-9H2,2H3
InChIKeyFKJIMHFSOQPKHF-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.34
Rot. Bonds7

About [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 23404986) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID23404986
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(O)c(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C19H18ClN3O6/c1-10(2)19(27)29-9-12(24)8-28-13-6-16(25)18(17(26)7-13)23-21-14-4-3-11(20)5-15(14)22-23/h3-7,12,24-26H,1,8-9H2,2H3
InChIKeyFKJIMHFSOQPKHF-UHFFFAOYSA-N
XLogP2.34
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 23404986) is [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1cc(O)c(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is FKJIMHFSOQPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-10(2)19(27)29-9-12(24)8-28-13-6-16(25)18(17(26)7-13)23-21-14-4-3-11(20)5-15(14)22-23/h3-7,12,24-26H,1,8-9H2,2H3.
What are the key properties of [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 419.82 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23404986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).