5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one

C36H49N3O4 — CID 155295029

IUPAC5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCCn1cc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)nn1
InChIInChI=1S/C36H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39-27-30(37-38-39)28-42-31-24-32(40)36-33(41)26-34(43-35(36)25-31)29-21-18-17-19-22-29/h17-19,21-22,24-27,40H,2-16,20,23,28H2,1H3
InChIKeyOKIJYJVGSQGCHY-UHFFFAOYSA-N
MW587.81 g/mol
LogP9.60
Rot. Bonds21

About 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one

5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one (PubChem CID 155295029) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
PubChem CID155295029
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Name5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCCn1cc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)nn1
InChIInChI=1S/C36H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39-27-30(37-38-39)28-42-31-24-32(40)36-33(41)26-34(43-35(36)25-31)29-21-18-17-19-22-29/h17-19,21-22,24-27,40H,2-16,20,23,28H2,1H3
InChIKeyOKIJYJVGSQGCHY-UHFFFAOYSA-N
XLogP9.60
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231347
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 53486698
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
CID 25173870
1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]-4-[[4-[4-[[1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazole
CID 101496236
7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
CID 56649089

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one (CID 155295029) is 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one is CCCCCCCCCCCCCCCCCCn1cc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)nn1.
What is the InChIKey of 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one?
The InChIKey is OKIJYJVGSQGCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39-27-30(37-38-39)28-42-31-24-32(40)36-33(41)26-34(43-35(36)25-31)29-21-18-17-19-22-29/h17-19,21-22,24-27,40H,2-16,20,23,28H2,1H3.
What are the key properties of 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one?
5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one has a molecular weight of 587.81 g/mol, XLogP of 9.60, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 155295029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).