6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C40H38N2O4 — CID 165388684

IUPAC6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1ccc(N(CC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccc(OC)cc4)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C40H38N2O4/c1-5-7-10-27-13-17-29(18-14-27)42(6-2)30-19-22-34-38(24-30)45-37-23-26(3)36(41-28-15-20-31(44-4)21-16-28)25-35(37)40(34)33-12-9-8-11-32(33)39(43)46-40/h8-9,11-25,41H,5-7,10H2,1-4H3
InChIKeyQRYRDQVUNBMJRL-UHFFFAOYSA-N
MW610.75 g/mol
LogP9.82
Rot. Bonds9

About 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 165388684) has the molecular formula C40H38N2O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID165388684
Molecular FormulaC40H38N2O4
Molecular Weight610.75 g/mol
Exact Mass610.28
IUPAC Name6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1ccc(N(CC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccc(OC)cc4)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C40H38N2O4/c1-5-7-10-27-13-17-29(18-14-27)42(6-2)30-19-22-34-38(24-30)45-37-23-26(3)36(41-28-15-20-31(44-4)21-16-28)25-35(37)40(34)33-12-9-8-11-32(33)39(43)46-40/h8-9,11-25,41H,5-7,10H2,1-4H3
InChIKeyQRYRDQVUNBMJRL-UHFFFAOYSA-N
XLogP9.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703262
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146

Frequently Asked Questions

What is the IUPAC name of 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 165388684) is 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCc1ccc(N(CC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccc(OC)cc4)cc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QRYRDQVUNBMJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O4/c1-5-7-10-27-13-17-29(18-14-27)42(6-2)30-19-22-34-38(24-30)45-37-23-26(3)36(41-28-15-20-31(44-4)21-16-28)25-35(37)40(34)33-12-9-8-11-32(33)39(43)46-40/h8-9,11-25,41H,5-7,10H2,1-4H3.
What are the key properties of 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 610.75 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 165388684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).