1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C28H27NO3 — CID 139660828

IUPAC1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cccc(N(C)C3CCCCC3)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H27NO3/c1-18-15-16-22-25(17-18)31-24-14-8-13-23(29(2)19-9-4-3-5-10-19)26(24)28(22)21-12-7-6-11-20(21)27(30)32-28/h6-8,11-17,19H,3-5,9-10H2,1-2H3
InChIKeyHNKMSLMMPZCXMZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.33
Rot. Bonds2

About 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139660828) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139660828
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cccc(N(C)C3CCCCC3)c1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H27NO3/c1-18-15-16-22-25(17-18)31-24-14-8-13-23(29(2)19-9-4-3-5-10-19)26(24)28(22)21-12-7-6-11-20(21)27(30)32-28/h6-8,11-17,19H,3-5,9-10H2,1-2H3
InChIKeyHNKMSLMMPZCXMZ-UHFFFAOYSA-N
XLogP6.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139686991
1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139649325
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139754514
1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139719210
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175711330
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471

Frequently Asked Questions

What is the IUPAC name of 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139660828) is 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc2c(c1)Oc1cccc(N(C)C3CCCCC3)c1C21OC(=O)c2ccccc21.
What is the InChIKey of 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HNKMSLMMPZCXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-15-16-22-25(17-18)31-24-14-8-13-23(29(2)19-9-4-3-5-10-19)26(24)28(22)21-12-7-6-11-20(21)27(30)32-28/h6-8,11-17,19H,3-5,9-10H2,1-2H3.
What are the key properties of 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 425.53 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).