2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C37H38N2O3 — CID 139672479

IUPAC2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCC1C(C)N(c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)CC1(C)C
InChIInChI=1S/C37H38N2O3/c1-6-12-28-24(3)39(22-36(28,4)5)26-17-18-30-34(20-26)41-33-19-23(2)32(38-25-13-8-7-9-14-25)21-31(33)37(30)29-16-11-10-15-27(29)35(40)42-37/h7-11,13-21,24,28,38H,6,12,22H2,1-5H3
InChIKeyPEHUKLRAKQALCU-UHFFFAOYSA-N
MW558.72 g/mol
LogP8.96
Rot. Bonds5

About 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139672479) has the molecular formula C37H38N2O3 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139672479
Molecular FormulaC37H38N2O3
Molecular Weight558.72 g/mol
Exact Mass558.29
IUPAC Name2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCC1C(C)N(c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)CC1(C)C
InChIInChI=1S/C37H38N2O3/c1-6-12-28-24(3)39(22-36(28,4)5)26-17-18-30-34(20-26)41-33-19-23(2)32(38-25-13-8-7-9-14-25)21-31(33)37(30)29-16-11-10-15-27(29)35(40)42-37/h7-11,13-21,24,28,38H,6,12,22H2,1-5H3
InChIKeyPEHUKLRAKQALCU-UHFFFAOYSA-N
XLogP8.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-anilino-3'-methyl-6'-(2,3,3-trimethyl-4-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672496
2'-anilino-6'-(3,3-diethyl-2-methylpyrrolidin-1-yl)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672501
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139807029
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139672479) is 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCC1C(C)N(c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)CC1(C)C.
What is the InChIKey of 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PEHUKLRAKQALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O3/c1-6-12-28-24(3)39(22-36(28,4)5)26-17-18-30-34(20-26)41-33-19-23(2)32(38-25-13-8-7-9-14-25)21-31(33)37(30)29-16-11-10-15-27(29)35(40)42-37/h7-11,13-21,24,28,38H,6,12,22H2,1-5H3.
What are the key properties of 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 558.72 g/mol, XLogP of 8.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139672479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).