1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one

C31H28N8O3 — CID 139995346

IUPAC1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(-n4nc5ccccc5n4)c3O)C2=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H28N8O3/c1-19-13-21(29(40)27(15-19)38-32-23-7-3-4-8-24(23)33-38)17-36-11-12-37(31(36)42)18-22-14-20(2)16-28(30(22)41)39-34-25-9-5-6-10-26(25)35-39/h3-10,13-16,40-41H,11-12,17-18H2,1-2H3
InChIKeyOTYOKVBHWGTMGP-UHFFFAOYSA-N
MW560.62 g/mol
LogP4.62
Rot. Bonds6

About 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one

1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one (PubChem CID 139995346) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
PubChem CID139995346
Molecular FormulaC31H28N8O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(-n4nc5ccccc5n4)c3O)C2=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H28N8O3/c1-19-13-21(29(40)27(15-19)38-32-23-7-3-4-8-24(23)33-38)17-36-11-12-37(31(36)42)18-22-14-20(2)16-28(30(22)41)39-34-25-9-5-6-10-26(25)35-39/h3-10,13-16,40-41H,11-12,17-18H2,1-2H3
InChIKeyOTYOKVBHWGTMGP-UHFFFAOYSA-N
XLogP4.62
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 23382335
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
CID 152961018
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
CID 54341419
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
CID 154932011
2-(benzotriazol-2-yl)-6-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]methyl]-4-methylphenol
CID 21361938
3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal
CID 150552449
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione
CID 155783812
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
CID 168521196
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one (CID 139995346) is 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one is Cc1cc(CN2CCN(Cc3cc(C)cc(-n4nc5ccccc5n4)c3O)C2=O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one?
The InChIKey is OTYOKVBHWGTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-19-13-21(29(40)27(15-19)38-32-23-7-3-4-8-24(23)33-38)17-36-11-12-37(31(36)42)18-22-14-20(2)16-28(30(22)41)39-34-25-9-5-6-10-26(25)35-39/h3-10,13-16,40-41H,11-12,17-18H2,1-2H3.
What are the key properties of 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one?
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one has a molecular weight of 560.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139995346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).