[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate

C22H15N3O6 — CID 22964453

IUPAC[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)c2cc(-n3nc4ccccc4n3)c(O)cc2O)c(O)c1
InChIInChI=1S/C22H15N3O6/c1-2-21(29)31-12-7-8-13(18(26)9-12)22(30)14-10-17(20(28)11-19(14)27)25-23-15-5-3-4-6-16(15)24-25/h2-11,26-28H,1H2
InChIKeyKKNCKPYOTBXLRM-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.86
Rot. Bonds5

About [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate

[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate (PubChem CID 22964453) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate
PubChem CID22964453
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)c2cc(-n3nc4ccccc4n3)c(O)cc2O)c(O)c1
InChIInChI=1S/C22H15N3O6/c1-2-21(29)31-12-7-8-13(18(26)9-12)22(30)14-10-17(20(28)11-19(14)27)25-23-15-5-3-4-6-16(15)24-25/h2-11,26-28H,1H2
InChIKeyKKNCKPYOTBXLRM-UHFFFAOYSA-N
XLogP2.86
TPSA134.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
CID 154704586
[5-(5-chlorobenzotriazol-2-yl)-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methanone
CID 102195710
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
CID 102195712
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-methoxypropan-2-yl] prop-2-enoate
CID 142563864
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
CID 18781765
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
N-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]prop-2-enamide
CID 139745783
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
2-(benzotriazol-2-yl)-5-(1-hydroxyethoxy)phenol
CID 23459163
2-(benzotriazol-2-yl)-5-[3-(4-ethenylphenoxy)-2-hydroxypropoxy]phenol
CID 20823273

Frequently Asked Questions

What is the IUPAC name of [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate?
The IUPAC name of [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate (CID 22964453) is [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate.
What is the SMILES notation for [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate?
The canonical SMILES for [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(=O)c2cc(-n3nc4ccccc4n3)c(O)cc2O)c(O)c1.
What is the InChIKey of [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate?
The InChIKey is KKNCKPYOTBXLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-2-21(29)31-12-7-8-13(18(26)9-12)22(30)14-10-17(20(28)11-19(14)27)25-23-15-5-3-4-6-16(15)24-25/h2-11,26-28H,1H2.
What are the key properties of [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate?
[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate has a molecular weight of 417.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate is sourced from PubChem (CID 22964453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).