5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one

C30H27NO3 — CID 18755732

IUPAC5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC(C)C)c1cc2c(c3ccccc13)C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H27NO3/c1-4-31(18-19(2)3)25-17-24-28(21-12-6-5-11-20(21)25)29(32)34-30(24)22-13-7-9-15-26(22)33-27-16-10-8-14-23(27)30/h5-17,19H,4,18H2,1-3H3
InChIKeyYIDKBIUCEKYPPX-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.89
Rot. Bonds4

About 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one

5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one (PubChem CID 18755732) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one
PubChem CID18755732
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC(C)C)c1cc2c(c3ccccc13)C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H27NO3/c1-4-31(18-19(2)3)25-17-24-28(21-12-6-5-11-20(21)25)29(32)34-30(24)22-13-7-9-15-26(22)33-27-16-10-8-14-23(27)30/h5-17,19H,4,18H2,1-3H3
InChIKeyYIDKBIUCEKYPPX-UHFFFAOYSA-N
XLogP6.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68970232
4-anilino-7-(diethylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23324293
5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67831684
6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704961
7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173051424
2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140524716
magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide
CID 173088432
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70451828
2-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylpropyl)aniline
CID 78935741
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one (CID 18755732) is 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one is CCN(CC(C)C)c1cc2c(c3ccccc13)C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YIDKBIUCEKYPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-4-31(18-19(2)3)25-17-24-28(21-12-6-5-11-20(21)25)29(32)34-30(24)22-13-7-9-15-26(22)33-27-16-10-8-14-23(27)30/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one?
5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one has a molecular weight of 449.55 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2-methylpropyl)amino]spiro[benzo[g][2]benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 18755732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).