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

C28H35FN2O3 — CID 102350089

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H35FN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3
InChIKeyGSBFCBGLQFULQX-UHFFFAOYSA-N
MW466.60 g/mol
LogP6.53
Rot. Bonds7

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

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate (PubChem CID 102350089) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate
PubChem CID102350089
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H35FN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3
InChIKeyGSBFCBGLQFULQX-UHFFFAOYSA-N
XLogP6.53
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.53
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-fluorophenyl)-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate (CID 102350089) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate is COC(=O)c1c(-c2ccc(F)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-fluorophenyl)-4-phenylfuran-3-carboxylate?
The InChIKey is GSBFCBGLQFULQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 6.53, 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-fluorophenyl)-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 102350089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).