butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate

C25H30N2O3 — CID 86626347

IUPACbutyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(C2CCCCC2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H30N2O3/c1-2-3-16-29-25(28)27-23-17-21(30-18-19-10-6-4-7-11-19)14-15-22(23)24(26-27)20-12-8-5-9-13-20/h4,6-7,10-11,14-15,17,20H,2-3,5,8-9,12-13,16,18H2,1H3
InChIKeyZFVJCWIWYCWMDH-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.45
Rot. Bonds7

About butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate

butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate (PubChem CID 86626347) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate
PubChem CID86626347
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namebutyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(C2CCCCC2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H30N2O3/c1-2-3-16-29-25(28)27-23-17-21(30-18-19-10-6-4-7-11-19)14-15-22(23)24(26-27)20-12-8-5-9-13-20/h4,6-7,10-11,14-15,17,20H,2-3,5,8-9,12-13,16,18H2,1H3
InChIKeyZFVJCWIWYCWMDH-UHFFFAOYSA-N
XLogP6.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclopentyl-6-phenylmethoxyindazole
CID 67219602
3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride
CID 87793944
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135
benzyl propanoate;butyl propanoate
CID 19966788
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726

Frequently Asked Questions

What is the IUPAC name of butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate?
The IUPAC name of butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate (CID 86626347) is butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate.
What is the SMILES notation for butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate?
The canonical SMILES for butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate is CCCCOC(=O)n1nc(C2CCCCC2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate?
The InChIKey is ZFVJCWIWYCWMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-3-16-29-25(28)27-23-17-21(30-18-19-10-6-4-7-11-19)14-15-22(23)24(26-27)20-12-8-5-9-13-20/h4,6-7,10-11,14-15,17,20H,2-3,5,8-9,12-13,16,18H2,1H3.
What are the key properties of butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate?
butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-cyclohexyl-6-phenylmethoxyindazole-1-carboxylate is sourced from PubChem (CID 86626347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).