4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H37ClN2O3 — CID 69490177

IUPAC4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCN(CCCCC)c1ccc(Nc2ccc(Cl)cc2)c2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H37ClN2O3/c1-3-5-11-23-39(24-12-6-4-2)30-22-21-29(38-26-19-17-25(37)18-20-26)34-33(30)35(40)42-36(34)27-13-7-9-15-31(27)41-32-16-10-8-14-28(32)36/h7-10,13-22,38H,3-6,11-12,23-24H2,1-2H3
InChIKeyPXNWQDQAACQFJL-UHFFFAOYSA-N
MW581.16 g/mol
LogP9.84
Rot. Bonds11

About 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 69490177) has the molecular formula C36H37ClN2O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID69490177
Molecular FormulaC36H37ClN2O3
Molecular Weight581.16 g/mol
Exact Mass580.25
IUPAC Name4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCN(CCCCC)c1ccc(Nc2ccc(Cl)cc2)c2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C36H37ClN2O3/c1-3-5-11-23-39(24-12-6-4-2)30-22-21-29(38-26-19-17-25(37)18-20-26)34-33(30)35(40)42-36(34)27-13-7-9-15-31(27)41-32-16-10-8-14-28(32)36/h7-10,13-22,38H,3-6,11-12,23-24H2,1-2H3
InChIKeyPXNWQDQAACQFJL-UHFFFAOYSA-N
XLogP9.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 59.84
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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Related Compounds

2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880562
7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70451828
4-anilino-7-(diethylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23324293
7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173051424
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139767825
7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54529285
7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727157
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 69490177) is 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCN(CCCCC)c1ccc(Nc2ccc(Cl)cc2)c2c1C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PXNWQDQAACQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN2O3/c1-3-5-11-23-39(24-12-6-4-2)30-22-21-29(38-26-19-17-25(37)18-20-26)34-33(30)35(40)42-36(34)27-13-7-9-15-31(27)41-32-16-10-8-14-28(32)36/h7-10,13-22,38H,3-6,11-12,23-24H2,1-2H3.
What are the key properties of 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 581.16 g/mol, XLogP of 9.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 69490177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).