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

C44H46N2O4 — CID 155703210

IUPAC2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCCCN(c1ccc(OC)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H46N2O4/c1-4-5-6-7-8-9-10-16-27-46(33-21-24-35(48-3)25-22-33)34-23-26-38-42(29-34)49-41-28-31(2)40(45-32-17-12-11-13-18-32)30-39(41)44(38)37-20-15-14-19-36(37)43(47)50-44/h11-15,17-26,28-30,45H,4-10,16,27H2,1-3H3
InChIKeyTXLSXZUWUBHADD-UHFFFAOYSA-N
MW666.86 g/mol
LogP11.59
Rot. Bonds14

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

2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703210) has the molecular formula C44H46N2O4 and a molecular weight of 666.86 g/mol. Its IUPAC name is 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703210
Molecular FormulaC44H46N2O4
Molecular Weight666.86 g/mol
Exact Mass666.35
IUPAC Name2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCCCN(c1ccc(OC)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H46N2O4/c1-4-5-6-7-8-9-10-16-27-46(33-21-24-35(48-3)25-22-33)34-23-26-38-42(29-34)49-41-28-31(2)40(45-32-17-12-11-13-18-32)30-39(41)44(38)37-20-15-14-19-36(37)43(47)50-44/h11-15,17-26,28-30,45H,4-10,16,27H2,1-3H3
InChIKeyTXLSXZUWUBHADD-UHFFFAOYSA-N
XLogP11.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684
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
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703234
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703210) is 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCCCN(c1ccc(OC)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is TXLSXZUWUBHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O4/c1-4-5-6-7-8-9-10-16-27-46(33-21-24-35(48-3)25-22-33)34-23-26-38-42(29-34)49-41-28-31(2)40(45-32-17-12-11-13-18-32)30-39(41)44(38)37-20-15-14-19-36(37)43(47)50-44/h11-15,17-26,28-30,45H,4-10,16,27H2,1-3H3.
What are the key properties of 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 666.86 g/mol, XLogP of 11.59, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).