tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate

C25H32N2O5 — CID 95752559

IUPACtert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C25H32N2O5/c1-5-9-19-10-6-7-11-21(19)30-18-20-12-13-22(31-20)23(28)26-14-8-15-27(17-16-26)24(29)32-25(2,3)4/h5-7,10-13H,1,8-9,14-18H2,2-4H3
InChIKeyCFEBIFUSGUNVLQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752559) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID95752559
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C25H32N2O5/c1-5-9-19-10-6-7-11-21(19)30-18-20-12-13-22(31-20)23(28)26-14-8-15-27(17-16-26)24(29)32-25(2,3)4/h5-7,10-13H,1,8-9,14-18H2,2-4H3
InChIKeyCFEBIFUSGUNVLQ-UHFFFAOYSA-N
XLogP4.67
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate (CID 95752559) is tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate is C=CCc1ccccc1OCc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)o1.
What is the InChIKey of tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CFEBIFUSGUNVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-9-19-10-6-7-11-21(19)30-18-20-12-13-22(31-20)23(28)26-14-8-15-27(17-16-26)24(29)32-25(2,3)4/h5-7,10-13H,1,8-9,14-18H2,2-4H3.
What are the key properties of tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).