9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

C31H29NO3 — CID 10298445

IUPAC9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCN(CCC(C)C)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H29NO3/c1-4-32(18-17-20(2)3)22-14-15-26-28(19-22)34-27-16-13-21-9-5-6-10-23(21)29(27)31(26)25-12-8-7-11-24(25)30(33)35-31/h5-16,19-20H,4,17-18H2,1-3H3
InChIKeyGNBILJBACCNEAZ-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.28
Rot. Bonds5

About 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (PubChem CID 10298445) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.

Molecular Properties

Compound Name9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
PubChem CID10298445
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCN(CCC(C)C)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H29NO3/c1-4-32(18-17-20(2)3)22-14-15-26-28(19-22)34-27-16-13-21-9-5-6-10-23(21)29(27)31(26)25-12-8-7-11-24(25)30(33)35-31/h5-16,19-20H,4,17-18H2,1-3H3
InChIKeyGNBILJBACCNEAZ-UHFFFAOYSA-N
XLogP7.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The IUPAC name of 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (CID 10298445) is 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.
What is the SMILES notation for 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The canonical SMILES for 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is CCN(CCC(C)C)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21.
What is the InChIKey of 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The InChIKey is GNBILJBACCNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-4-32(18-17-20(2)3)22-14-15-26-28(19-22)34-27-16-13-21-9-5-6-10-23(21)29(27)31(26)25-12-8-7-11-24(25)30(33)35-31/h5-16,19-20H,4,17-18H2,1-3H3.
What are the key properties of 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one has a molecular weight of 463.58 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-[ethyl(3-methylbutyl)amino]spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is sourced from PubChem (CID 10298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).