tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid

C28H28N2O4 — CID 67207031

IUPACtert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4cc[nH]c(=O)c4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H28N2O4/c1-27(2,3)30(26(32)33)28(15-7-16-28)20-12-10-19(11-13-20)24-22(18-8-5-4-6-9-18)23-21(34-24)14-17-29-25(23)31/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyWMKRZERREHPVKM-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.61
Rot. Bonds4

About tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67207031) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67207031
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nametert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4cc[nH]c(=O)c4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H28N2O4/c1-27(2,3)30(26(32)33)28(15-7-16-28)20-12-10-19(11-13-20)24-22(18-8-5-4-6-9-18)23-21(34-24)14-17-29-25(23)31/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyWMKRZERREHPVKM-UHFFFAOYSA-N
XLogP6.61
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid (CID 67207031) is tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4cc[nH]c(=O)c4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is WMKRZERREHPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-27(2,3)30(26(32)33)28(15-7-16-28)20-12-10-19(11-13-20)24-22(18-8-5-4-6-9-18)23-21(34-24)14-17-29-25(23)31/h4-6,8-14,17H,7,15-16H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 456.54 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(4-oxo-3-phenyl-5H-furo[3,2-c]pyridin-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67207031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).