2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C43H52N2O3 — CID 14366034

IUPAC2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C43H52N2O3/c1-4-6-8-10-12-19-27-45(28-20-13-11-9-7-5-2)34-25-26-37-41(30-34)47-40-29-32(3)39(44-33-21-15-14-16-22-33)31-38(40)43(37)36-24-18-17-23-35(36)42(46)48-43/h14-18,21-26,29-31,44H,4-13,19-20,27-28H2,1-3H3
InChIKeyJGMPURRFIBGGKZ-UHFFFAOYSA-N
MW644.90 g/mol
LogP11.83
Rot. Bonds17

About 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14366034) has the molecular formula C43H52N2O3 and a molecular weight of 644.90 g/mol. Its IUPAC name is 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14366034
Molecular FormulaC43H52N2O3
Molecular Weight644.90 g/mol
Exact Mass644.40
IUPAC Name2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C43H52N2O3/c1-4-6-8-10-12-19-27-45(28-20-13-11-9-7-5-2)34-25-26-37-41(30-34)47-40-29-32(3)39(44-33-21-15-14-16-22-33)31-38(40)43(37)36-24-18-17-23-35(36)42(46)48-43/h14-18,21-26,29-31,44H,4-13,19-20,27-28H2,1-3H3
InChIKeyJGMPURRFIBGGKZ-UHFFFAOYSA-N
XLogP11.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 511.83
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

6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
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-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882240
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'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
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

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14366034) is 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(CCCCCCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JGMPURRFIBGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O3/c1-4-6-8-10-12-19-27-45(28-20-13-11-9-7-5-2)34-25-26-37-41(30-34)47-40-29-32(3)39(44-33-21-15-14-16-22-33)31-38(40)43(37)36-24-18-17-23-35(36)42(46)48-43/h14-18,21-26,29-31,44H,4-13,19-20,27-28H2,1-3H3.
What are the key properties of 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 644.90 g/mol, XLogP of 11.83, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14366034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).