tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid

C30H28N2O3 — CID 67207100

IUPACtert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4c(C#N)cccc4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H28N2O3/c1-29(2,3)32(28(33)34)30(17-8-18-30)23-15-13-21(14-16-23)27-25(20-9-5-4-6-10-20)24-12-7-11-22(19-31)26(24)35-27/h4-7,9-16H,8,17-18H2,1-3H3,(H,33,34)
InChIKeyKESJPJSJCLSPAU-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.80
Rot. Bonds4

About tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67207100) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67207100
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Nametert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4c(C#N)cccc4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H28N2O3/c1-29(2,3)32(28(33)34)30(17-8-18-30)23-15-13-21(14-16-23)27-25(20-9-5-4-6-10-20)24-12-7-11-22(19-31)26(24)35-27/h4-7,9-16H,8,17-18H2,1-3H3,(H,33,34)
InChIKeyKESJPJSJCLSPAU-UHFFFAOYSA-N
XLogP7.80
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 67207031
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CID 52933502
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tert-butyl-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
CID 67256145
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CID 25057611
[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid
CID 154332496
tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid
CID 173056954
tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid
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tert-butyl-[1-[4-(2-methyl-8-phenyl-4,5-dihydropyrazolo[3,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid (CID 67207100) is tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4c(C#N)cccc4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is KESJPJSJCLSPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-29(2,3)32(28(33)34)30(17-8-18-30)23-15-13-21(14-16-23)27-25(20-9-5-4-6-10-20)24-12-7-11-22(19-31)26(24)35-27/h4-7,9-16H,8,17-18H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 464.57 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(7-cyano-3-phenyl-1-benzofuran-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67207100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).