6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H30N2O3 — CID 58861685

IUPAC6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(C)c3ccccc3)cc1O2
InChIInChI=1S/C36H30N2O3/c1-3-22-38(26-14-8-5-9-15-26)28-19-21-33-32(23-28)36(30-17-11-10-16-29(30)35(39)41-36)31-20-18-27(24-34(31)40-33)37(2)25-12-6-4-7-13-25/h4-21,23-24H,3,22H2,1-2H3
InChIKeyVJVCWHUINWXHFQ-UHFFFAOYSA-N
MW538.65 g/mol
LogP8.57
Rot. Bonds6

About 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58861685) has the molecular formula C36H30N2O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58861685
Molecular FormulaC36H30N2O3
Molecular Weight538.65 g/mol
Exact Mass538.23
IUPAC Name6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(C)c3ccccc3)cc1O2
InChIInChI=1S/C36H30N2O3/c1-3-22-38(26-14-8-5-9-15-26)28-19-21-33-32(23-28)36(30-17-11-10-16-29(30)35(39)41-36)31-20-18-27(24-34(31)40-33)37(2)25-12-6-4-7-13-25/h4-21,23-24H,3,22H2,1-2H3
InChIKeyVJVCWHUINWXHFQ-UHFFFAOYSA-N
XLogP8.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
2'-chloro-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14177672
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58602235
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490

Frequently Asked Questions

What is the IUPAC name of 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58861685) is 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(C)c3ccccc3)cc1O2.
What is the InChIKey of 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VJVCWHUINWXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O3/c1-3-22-38(26-14-8-5-9-15-26)28-19-21-33-32(23-28)36(30-17-11-10-16-29(30)35(39)41-36)31-20-18-27(24-34(31)40-33)37(2)25-12-6-4-7-13-25/h4-21,23-24H,3,22H2,1-2H3.
What are the key properties of 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 538.65 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58861685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).