tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate

C28H27N3O6 — CID 176906816

IUPACtert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)oc3cc(Cn4c(=O)c5ccccc5n4C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C28H27N3O6/c1-28(2,3)37-27(34)31-22-8-6-5-7-21(22)25(32)30(31)17-19-11-14-23-24(15-19)36-26(33)29(23)16-18-9-12-20(35-4)13-10-18/h5-15H,16-17H2,1-4H3
InChIKeyRVYQMQBDMQBVGQ-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate

tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate (PubChem CID 176906816) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate
PubChem CID176906816
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Nametert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)oc3cc(Cn4c(=O)c5ccccc5n4C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C28H27N3O6/c1-28(2,3)37-27(34)31-22-8-6-5-7-21(22)25(32)30(31)17-19-11-14-23-24(15-19)36-26(33)29(23)16-18-9-12-20(35-4)13-10-18/h5-15H,16-17H2,1-4H3
InChIKeyRVYQMQBDMQBVGQ-UHFFFAOYSA-N
XLogP4.60
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-6-methoxy-1,3-benzoxazine-2,4-dione
CID 131857932
2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
CID 158967710
tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177302011
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067029
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 23154002
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357403
tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 22941536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate (CID 176906816) is tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate is COc1ccc(Cn2c(=O)oc3cc(Cn4c(=O)c5ccccc5n4C(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate?
The InChIKey is RVYQMQBDMQBVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-28(2,3)37-27(34)31-22-8-6-5-7-21(22)25(32)30(31)17-19-11-14-23-24(15-19)36-26(33)29(23)16-18-9-12-20(35-4)13-10-18/h5-15H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate?
tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate is sourced from PubChem (CID 176906816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).