1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25NO4 — CID 139727144

IUPAC1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cccc(OC)c1O2
InChIInChI=1S/C30H25NO4/c1-4-19-17-18(2)15-16-23(19)31-24-12-8-13-25-27(24)30(21-10-6-5-9-20(21)29(32)35-30)22-11-7-14-26(33-3)28(22)34-25/h5-17,31H,4H2,1-3H3
InChIKeyZQLPEAXHPJBGAA-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.88
Rot. Bonds4

About 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727144) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727144
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cccc(OC)c1O2
InChIInChI=1S/C30H25NO4/c1-4-19-17-18(2)15-16-23(19)31-24-12-8-13-25-27(24)30(21-10-6-5-9-20(21)29(32)35-30)22-11-7-14-26(33-3)28(22)34-25/h5-17,31H,4H2,1-3H3
InChIKeyZQLPEAXHPJBGAA-UHFFFAOYSA-N
XLogP6.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727144) is 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cccc(OC)c1O2.
What is the InChIKey of 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ZQLPEAXHPJBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c1-4-19-17-18(2)15-16-23(19)31-24-12-8-13-25-27(24)30(21-10-6-5-9-20(21)29(32)35-30)22-11-7-14-26(33-3)28(22)34-25/h5-17,31H,4H2,1-3H3.
What are the key properties of 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 463.53 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).