7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H34N2O3 — CID 70451828

IUPAC7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCN(CC)c1cccc(C)c1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H34N2O3/c1-4-6-11-22-36(5-2)28-19-12-14-23(3)32(28)35-27-18-13-17-26-31(27)33(37)39-34(26)24-15-7-9-20-29(24)38-30-21-10-8-16-25(30)34/h7-10,12-21,35H,4-6,11,22H2,1-3H3
InChIKeyMSAQRJCLDGUBQI-UHFFFAOYSA-N
MW518.66 g/mol
LogP8.32
Rot. Bonds8

About 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 70451828) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID70451828
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCN(CC)c1cccc(C)c1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H34N2O3/c1-4-6-11-22-36(5-2)28-19-12-14-23(3)32(28)35-27-18-13-17-26-31(27)33(37)39-34(26)24-15-7-9-20-29(24)38-30-21-10-8-16-25(30)34/h7-10,12-21,35H,4-6,11,22H2,1-3H3
InChIKeyMSAQRJCLDGUBQI-UHFFFAOYSA-N
XLogP8.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 70451828) is 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCN(CC)c1cccc(C)c1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MSAQRJCLDGUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-4-6-11-22-36(5-2)28-19-12-14-23(3)32(28)35-27-18-13-17-26-31(27)33(37)39-34(26)24-15-7-9-20-29(24)38-30-21-10-8-16-25(30)34/h7-10,12-21,35H,4-6,11,22H2,1-3H3.
What are the key properties of 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 518.66 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 70451828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).