7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione

C27H26N4O5 — CID 155783812

IUPAC7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione
SMILESCc1cc(CN(C)c2ccc(C3COC(=O)CC(=O)OC3)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H26N4O5/c1-17-11-19(27(34)24(12-17)31-28-22-5-3-4-6-23(22)29-31)14-30(2)21-9-7-18(8-10-21)20-15-35-25(32)13-26(33)36-16-20/h3-12,20,34H,13-16H2,1-2H3
InChIKeyIBUPYDNKBDWIIK-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.64
Rot. Bonds5

About 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione

7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione (PubChem CID 155783812) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione.

Molecular Properties

Compound Name7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione
PubChem CID155783812
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione
SMILESCc1cc(CN(C)c2ccc(C3COC(=O)CC(=O)OC3)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H26N4O5/c1-17-11-19(27(34)24(12-17)31-28-22-5-3-4-6-23(22)29-31)14-30(2)21-9-7-18(8-10-21)20-15-35-25(32)13-26(33)36-16-20/h3-12,20,34H,13-16H2,1-2H3
InChIKeyIBUPYDNKBDWIIK-UHFFFAOYSA-N
XLogP3.64
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
CID 154932011
5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 154932006
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal
CID 150552449
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 23382335
2-(benzotriazol-2-yl)-6-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]methyl]-4-methylphenol
CID 21361938
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate
CID 166665038
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
CID 152961018
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 19021288
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
CID 168521196

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione?
The IUPAC name of 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione (CID 155783812) is 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione.
What is the SMILES notation for 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione?
The canonical SMILES for 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione is Cc1cc(CN(C)c2ccc(C3COC(=O)CC(=O)OC3)cc2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione?
The InChIKey is IBUPYDNKBDWIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-17-11-19(27(34)24(12-17)31-28-22-5-3-4-6-23(22)29-31)14-30(2)21-9-7-18(8-10-21)20-15-35-25(32)13-26(33)36-16-20/h3-12,20,34H,13-16H2,1-2H3.
What are the key properties of 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione?
7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione has a molecular weight of 486.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione is sourced from PubChem (CID 155783812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).