tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone

C21H24N2O4 — CID 159625660

IUPACtert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
SMILESCC(=O)c1n[nH]c2ccc(OCc3ccccc3)cc12.CC(C)(C)OC=O
InChIInChI=1S/C16H14N2O2.C5H10O2/c1-11(19)16-14-9-13(7-8-15(14)17-18-16)20-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-9H,10H2,1H3,(H,17,18);4H,1-3H3
InChIKeyMOLMJTIKEJCKFO-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone

tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone (PubChem CID 159625660) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Nametert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
PubChem CID159625660
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nametert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
SMILESCC(=O)c1n[nH]c2ccc(OCc3ccccc3)cc12.CC(C)(C)OC=O
InChIInChI=1S/C16H14N2O2.C5H10O2/c1-11(19)16-14-9-13(7-8-15(14)17-18-16)20-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-9H,10H2,1H3,(H,17,18);4H,1-3H3
InChIKeyMOLMJTIKEJCKFO-UHFFFAOYSA-N
XLogP4.30
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983
5-(2,3-dihydro-1H-inden-5-ylmethoxy)-1H-indazole-3-carboxylic acid
CID 167888023
3-acetyl-1H-indazole-5-carbaldehyde
CID 169168282
tert-butyl formate;1H-indazol-3-amine
CID 174833143
1-(4-phenylmethoxy-2-pyridinyl)ethanone
CID 151357228
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841
methyl 5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1H-indazole-3-carboxylate
CID 170602810
bis(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11698527
[2-methyl-4-(4-phenylmethoxyphenyl)butan-2-yl] formate
CID 54148665
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone?
The IUPAC name of tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone (CID 159625660) is tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone.
What is the SMILES notation for tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone?
The canonical SMILES for tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone is CC(=O)c1n[nH]c2ccc(OCc3ccccc3)cc12.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone?
The InChIKey is MOLMJTIKEJCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C5H10O2/c1-11(19)16-14-9-13(7-8-15(14)17-18-16)20-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-9H,10H2,1H3,(H,17,18);4H,1-3H3.
What are the key properties of tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone?
tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone has a molecular weight of 368.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 159625660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).