methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate

C32H44N2O3 — CID 102350085

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C32H44N2O3/c1-30(2,3)24-18-16-23(17-19-24)27-26(29(35)36-10)25(22-14-12-11-13-15-22)28(37-27)34(32(7,8)9)21-20-33-31(4,5)6/h11-19,33H,20-21H2,1-10H3
InChIKeyULWVHXKBVZBKRB-UHFFFAOYSA-N
MW504.72 g/mol
LogP7.69
Rot. Bonds7

About methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate (PubChem CID 102350085) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate
PubChem CID102350085
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C32H44N2O3/c1-30(2,3)24-18-16-23(17-19-24)27-26(29(35)36-10)25(22-14-12-11-13-15-22)28(37-27)34(32(7,8)9)21-20-33-31(4,5)6/h11-19,33H,20-21H2,1-10H3
InChIKeyULWVHXKBVZBKRB-UHFFFAOYSA-N
XLogP7.69
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate (CID 102350085) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate is COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate?
The InChIKey is ULWVHXKBVZBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-30(2,3)24-18-16-23(17-19-24)27-26(29(35)36-10)25(22-14-12-11-13-15-22)28(37-27)34(32(7,8)9)21-20-33-31(4,5)6/h11-19,33H,20-21H2,1-10H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate has a molecular weight of 504.72 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 102350085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).