2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C35H35ClN2O3 — CID 14323737

IUPAC2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc(Nc2ccc3c(c2)Oc2cc(C)c(Cl)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C35H35ClN2O3/c1-4-6-18-38(19-7-5-2)26-15-12-24(13-16-26)37-25-14-17-29-33(21-25)40-32-20-23(3)31(36)22-30(32)35(29)28-11-9-8-10-27(28)34(39)41-35/h8-17,20-22,37H,4-7,18-19H2,1-3H3
InChIKeyJQDJAPLGXJLBGN-UHFFFAOYSA-N
MW567.13 g/mol
LogP9.37
Rot. Bonds9

About 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14323737) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14323737
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc(Nc2ccc3c(c2)Oc2cc(C)c(Cl)cc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C35H35ClN2O3/c1-4-6-18-38(19-7-5-2)26-15-12-24(13-16-26)37-25-14-17-29-33(21-25)40-32-20-23(3)31(36)22-30(32)35(29)28-11-9-8-10-27(28)34(39)41-35/h8-17,20-22,37H,4-7,18-19H2,1-3H3
InChIKeyJQDJAPLGXJLBGN-UHFFFAOYSA-N
XLogP9.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
(3R)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386375
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386376
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496089

Frequently Asked Questions

What is the IUPAC name of 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14323737) is 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1ccc(Nc2ccc3c(c2)Oc2cc(C)c(Cl)cc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JQDJAPLGXJLBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-4-6-18-38(19-7-5-2)26-15-12-24(13-16-26)37-25-14-17-29-33(21-25)40-32-20-23(3)31(36)22-30(32)35(29)28-11-9-8-10-27(28)34(39)41-35/h8-17,20-22,37H,4-7,18-19H2,1-3H3.
What are the key properties of 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 567.13 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14323737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).