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

C41H40N2O3 — CID 155703343

IUPAC2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1ccc(N(CCCC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C41H40N2O3/c1-4-6-13-29-18-20-31(21-19-29)43(24-7-5-2)32-22-23-35-39(26-32)45-38-25-28(3)37(42-30-14-9-8-10-15-30)27-36(38)41(35)34-17-12-11-16-33(34)40(44)46-41/h8-12,14-23,25-27,42H,4-7,13,24H2,1-3H3
InChIKeyAEEPCDWAGSEGCF-UHFFFAOYSA-N
MW608.78 g/mol
LogP10.59
Rot. Bonds10

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

2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703343) has the molecular formula C41H40N2O3 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703343
Molecular FormulaC41H40N2O3
Molecular Weight608.78 g/mol
Exact Mass608.30
IUPAC Name2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1ccc(N(CCCC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C41H40N2O3/c1-4-6-13-29-18-20-31(21-19-29)43(24-7-5-2)32-22-23-35-39(26-32)45-38-25-28(3)37(42-30-14-9-8-10-15-30)27-36(38)41(35)34-17-12-11-16-33(34)40(44)46-41/h8-12,14-23,25-27,42H,4-7,13,24H2,1-3H3
InChIKeyAEEPCDWAGSEGCF-UHFFFAOYSA-N
XLogP10.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
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'-(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
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
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 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703343) is 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCc1ccc(N(CCCC)c2ccc3c(c2)Oc2cc(C)c(Nc4ccccc4)cc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is AEEPCDWAGSEGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O3/c1-4-6-13-29-18-20-31(21-19-29)43(24-7-5-2)32-22-23-35-39(26-32)45-38-25-28(3)37(42-30-14-9-8-10-15-30)27-36(38)41(35)34-17-12-11-16-33(34)40(44)46-41/h8-12,14-23,25-27,42H,4-7,13,24H2,1-3H3.
What are the key properties of 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 608.78 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).