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

C34H34N2O3 — CID 139767825

IUPAC7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCN(C)c1cccc2c1C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2
InChIInChI=1S/C34H34N2O3/c1-4-5-6-12-20-36(3)29-18-13-19-30-32(29)34(26-17-11-10-16-25(26)33(37)39-34)27-22-28(23(2)21-31(27)38-30)35-24-14-8-7-9-15-24/h7-11,13-19,21-22,35H,4-6,12,20H2,1-3H3
InChIKeyQWCDUWZJIQDTOX-UHFFFAOYSA-N
MW518.66 g/mol
LogP8.32
Rot. Bonds8

About 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139767825) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139767825
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCN(C)c1cccc2c1C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2
InChIInChI=1S/C34H34N2O3/c1-4-5-6-12-20-36(3)29-18-13-19-30-32(29)34(26-17-11-10-16-25(26)33(37)39-34)27-22-28(23(2)21-31(27)38-30)35-24-14-8-7-9-15-24/h7-11,13-19,21-22,35H,4-6,12,20H2,1-3H3
InChIKeyQWCDUWZJIQDTOX-UHFFFAOYSA-N
XLogP8.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882240
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896

Frequently Asked Questions

What is the IUPAC name of 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139767825) is 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCN(C)c1cccc2c1C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2.
What is the InChIKey of 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QWCDUWZJIQDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-4-5-6-12-20-36(3)29-18-13-19-30-32(29)34(26-17-11-10-16-25(26)33(37)39-34)27-22-28(23(2)21-31(27)38-30)35-24-14-8-7-9-15-24/h7-11,13-19,21-22,35H,4-6,12,20H2,1-3H3.
What are the key properties of 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 518.66 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139767825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).