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

C28H34Cl2N2O3 — CID 102350086

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H34Cl2N2O3/c1-27(2,3)31-15-16-32(28(4,5)6)25-22(18-11-9-8-10-12-18)23(26(33)34-7)24(35-25)19-13-14-20(29)21(30)17-19/h8-14,17,31H,15-16H2,1-7H3
InChIKeyOQTPSXXDVZMKKX-UHFFFAOYSA-N
MW517.50 g/mol
LogP7.70
Rot. Bonds7

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

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate (PubChem CID 102350086) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate
PubChem CID102350086
Molecular FormulaC28H34Cl2N2O3
Molecular Weight517.50 g/mol
Exact Mass516.19
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H34Cl2N2O3/c1-27(2,3)31-15-16-32(28(4,5)6)25-22(18-11-9-8-10-12-18)23(26(33)34-7)24(35-25)19-13-14-20(29)21(30)17-19/h8-14,17,31H,15-16H2,1-7H3
InChIKeyOQTPSXXDVZMKKX-UHFFFAOYSA-N
XLogP7.70
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 57.70
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-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate (CID 102350086) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)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-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate?
The InChIKey is OQTPSXXDVZMKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3/c1-27(2,3)31-15-16-32(28(4,5)6)25-22(18-11-9-8-10-12-18)23(26(33)34-7)24(35-25)19-13-14-20(29)21(30)17-19/h8-14,17,31H,15-16H2,1-7H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate has a molecular weight of 517.50 g/mol, XLogP of 7.70, 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-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 102350086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).