3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25ClN2O3 — CID 14496104

IUPAC3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(C)c1ccc(Nc2ccc3c(c2)Oc2cc(Cl)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C30H25ClN2O3/c1-3-16-33(2)22-12-9-20(10-13-22)32-21-11-15-26-28(18-21)35-27-17-19(31)8-14-25(27)30(26)24-7-5-4-6-23(24)29(34)36-30/h4-15,17-18,32H,3,16H2,1-2H3
InChIKeyJMNKTSORBYBWAP-UHFFFAOYSA-N
MW496.99 g/mol
LogP7.50
Rot. Bonds5

About 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14496104) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14496104
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(C)c1ccc(Nc2ccc3c(c2)Oc2cc(Cl)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C30H25ClN2O3/c1-3-16-33(2)22-12-9-20(10-13-22)32-21-11-15-26-28(18-21)35-27-17-19(31)8-14-25(27)30(26)24-7-5-4-6-23(24)29(34)36-30/h4-15,17-18,32H,3,16H2,1-2H3
InChIKeyJMNKTSORBYBWAP-UHFFFAOYSA-N
XLogP7.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2'-chloro-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14177672
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496089
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-[4-(dimethylamino)anilino]-1',2',4'-triethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139706053
2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14496104) is 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCN(C)c1ccc(Nc2ccc3c(c2)Oc2cc(Cl)ccc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JMNKTSORBYBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-3-16-33(2)22-12-9-20(10-13-22)32-21-11-15-26-28(18-21)35-27-17-19(31)8-14-25(27)30(26)24-7-5-4-6-23(24)29(34)36-30/h4-15,17-18,32H,3,16H2,1-2H3.
What are the key properties of 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 496.99 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).