tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate

C27H33N3O6 — CID 23003052

IUPACtert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate
SMILESCCCCCc1nn(C(=O)OC(C)(C)C)c2ccc(Oc3c(C)cc(NOC(=O)C=O)cc3C)cc12
InChIInChI=1S/C27H33N3O6/c1-7-8-9-10-22-21-15-20(11-12-23(21)30(28-22)26(33)35-27(4,5)6)34-25-17(2)13-19(14-18(25)3)29-36-24(32)16-31/h11-16,29H,7-10H2,1-6H3
InChIKeyBGMZBEBFJJQWRL-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.03
Rot. Bonds9

About tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate

tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate (PubChem CID 23003052) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate
PubChem CID23003052
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nametert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate
SMILESCCCCCc1nn(C(=O)OC(C)(C)C)c2ccc(Oc3c(C)cc(NOC(=O)C=O)cc3C)cc12
InChIInChI=1S/C27H33N3O6/c1-7-8-9-10-22-21-15-20(11-12-23(21)30(28-22)26(33)35-27(4,5)6)34-25-17(2)13-19(14-18(25)3)29-36-24(32)16-31/h11-16,29H,7-10H2,1-6H3
InChIKeyBGMZBEBFJJQWRL-UHFFFAOYSA-N
XLogP6.03
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate (CID 23003052) is tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate is CCCCCc1nn(C(=O)OC(C)(C)C)c2ccc(Oc3c(C)cc(NOC(=O)C=O)cc3C)cc12.
What is the InChIKey of tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate?
The InChIKey is BGMZBEBFJJQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-7-8-9-10-22-21-15-20(11-12-23(21)30(28-22)26(33)35-27(4,5)6)34-25-17(2)13-19(14-18(25)3)29-36-24(32)16-31/h11-16,29H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate?
tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate is sourced from PubChem (CID 23003052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).