4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C33H30N2O3 — CID 70501176

IUPAC4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(NC2CCCCC2)c2c(c1Nc1ccccc1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H30N2O3/c1-21-20-26(34-22-12-4-2-5-13-22)29-30(31(21)35-23-14-6-3-7-15-23)33(38-32(29)36)24-16-8-10-18-27(24)37-28-19-11-9-17-25(28)33/h3,6-11,14-20,22,34-35H,2,4-5,12-13H2,1H3
InChIKeyBIFOWSLGYXKXHD-UHFFFAOYSA-N
MW502.61 g/mol
LogP8.05
Rot. Bonds4

About 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 70501176) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID70501176
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(NC2CCCCC2)c2c(c1Nc1ccccc1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H30N2O3/c1-21-20-26(34-22-12-4-2-5-13-22)29-30(31(21)35-23-14-6-3-7-15-23)33(38-32(29)36)24-16-8-10-18-27(24)37-28-19-11-9-17-25(28)33/h3,6-11,14-20,22,34-35H,2,4-5,12-13H2,1H3
InChIKeyBIFOWSLGYXKXHD-UHFFFAOYSA-N
XLogP8.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 70501176) is 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc(NC2CCCCC2)c2c(c1Nc1ccccc1)C1(OC2=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is BIFOWSLGYXKXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-21-20-26(34-22-12-4-2-5-13-22)29-30(31(21)35-23-14-6-3-7-15-23)33(38-32(29)36)24-16-8-10-18-27(24)37-28-19-11-9-17-25(28)33/h3,6-11,14-20,22,34-35H,2,4-5,12-13H2,1H3.
What are the key properties of 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 502.61 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 70501176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).