6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C34H34N2O3 — CID 139706053

IUPAC6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(CC)c2c(c1CC)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2
InChIInChI=1S/C34H34N2O3/c1-6-21-19-22(7-2)32-31(26(21)8-3)34(28-12-10-9-11-27(28)33(37)39-34)29-18-15-24(20-30(29)38-32)35-23-13-16-25(17-14-23)36(4)5/h9-20,35H,6-8H2,1-5H3
InChIKeyRTEMIBGSACNNLL-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.75
Rot. Bonds6

About 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139706053) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139706053
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(CC)c2c(c1CC)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2
InChIInChI=1S/C34H34N2O3/c1-6-21-19-22(7-2)32-31(26(21)8-3)34(28-12-10-9-11-27(28)33(37)39-34)29-18-15-24(20-30(29)38-32)35-23-13-16-25(17-14-23)36(4)5/h9-20,35H,6-8H2,1-5H3
InChIKeyRTEMIBGSACNNLL-UHFFFAOYSA-N
XLogP7.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496089
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025

Frequently Asked Questions

What is the IUPAC name of 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139706053) is 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cc(CC)c2c(c1CC)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2.
What is the InChIKey of 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RTEMIBGSACNNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-6-21-19-22(7-2)32-31(26(21)8-3)34(28-12-10-9-11-27(28)33(37)39-34)29-18-15-24(20-30(29)38-32)35-23-13-16-25(17-14-23)36(4)5/h9-20,35H,6-8H2,1-5H3.
What are the key properties of 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 518.66 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139706053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).