[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate

C27H28N4O4 — CID 139644366

IUPAC[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate
SMILESCCC(C)c1cc(C(C)CC)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H28N4O4/c1-5-17(3)20-15-22(18(4)6-2)26(35-27(32)19-11-13-21(14-12-19)31(33)34)25(16-20)30-28-23-9-7-8-10-24(23)29-30/h7-18H,5-6H2,1-4H3
InChIKeyJBDPBPKEYSHGBP-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.57
Rot. Bonds8

About [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate

[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate (PubChem CID 139644366) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate
PubChem CID139644366
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate
SMILESCCC(C)c1cc(C(C)CC)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H28N4O4/c1-5-17(3)20-15-22(18(4)6-2)26(35-27(32)19-11-13-21(14-12-19)31(33)34)25(16-20)30-28-23-9-7-8-10-24(23)29-30/h7-18H,5-6H2,1-4H3
InChIKeyJBDPBPKEYSHGBP-UHFFFAOYSA-N
XLogP6.57
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenol
CID 19419984
2-(benzotriazol-2-yl)-4-butan-2-yl-6-(1-phenylethyl)phenol
CID 22758321
butan-2-yl 4-nitrobenzoate
CID 591695
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate
CID 23904253
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
CID 71974723
pentan-3-yl 4-nitrobenzoate
CID 91720901
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride
CID 173057927
CID 174896989
CID 174896989

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate (CID 139644366) is [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate is CCC(C)c1cc(C(C)CC)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate?
The InChIKey is JBDPBPKEYSHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-17(3)20-15-22(18(4)6-2)26(35-27(32)19-11-13-21(14-12-19)31(33)34)25(16-20)30-28-23-9-7-8-10-24(23)29-30/h7-18H,5-6H2,1-4H3.
What are the key properties of [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate?
[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate has a molecular weight of 472.55 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 139644366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).