3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C31H27ClN2O3 — CID 139972196

IUPAC3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCNc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3Cl)ccc1O2
InChIInChI=1S/C31H27ClN2O3/c1-3-4-15-33-27-18-29-23(16-19(27)2)31(22-10-6-5-9-21(22)30(35)37-31)24-17-20(13-14-28(24)36-29)34-26-12-8-7-11-25(26)32/h5-14,16-18,33-34H,3-4,15H2,1-2H3
InChIKeyYTACVOCTCFSIAU-UHFFFAOYSA-N
MW511.02 g/mol
LogP8.17
Rot. Bonds6

About 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139972196) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139972196
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC Name3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCNc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3Cl)ccc1O2
InChIInChI=1S/C31H27ClN2O3/c1-3-4-15-33-27-18-29-23(16-19(27)2)31(22-10-6-5-9-21(22)30(35)37-31)24-17-20(13-14-28(24)36-29)34-26-12-8-7-11-25(26)32/h5-14,16-18,33-34H,3-4,15H2,1-2H3
InChIKeyYTACVOCTCFSIAU-UHFFFAOYSA-N
XLogP8.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Anilino-3-methyl-6-diethylaminofluoran
CID 122402
6'-(dibutylamino)-3'-methyl-2'-(phenylamino)spiro[isobenzofuran-1(3H),9-(9H)-xanthen]-3-one
CID 3534526
2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
CID 112209
3-Diethylamino-6-methyl-7-(2,4-xylidino)fluoran
CID 118972
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(octylamino)-
CID 107040
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-2'-(octylamino)-
CID 108249
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3'-chloro-6'-(cyclohexylamino)-
CID 117302
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(dipentylamino)-3'-methyl-2'-(phenylamino)-
CID 86223
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-(ethyl(4-methylphenyl)amino)-3'-methyl-2'-(phenylamino)-
CID 100964
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-2'-[(2-fluorophenyl)amino]-
CID 13668844
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(2-methylpropyl)amino]-3'-methyl-2'-(phenylamino)-
CID 13725769
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3'-methyl-6'-(methylpropylamino)-2'-(phenylamino)-
CID 13980782

Frequently Asked Questions

What is the IUPAC name of 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139972196) is 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCNc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3Cl)ccc1O2.
What is the InChIKey of 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YTACVOCTCFSIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-3-4-15-33-27-18-29-23(16-19(27)2)31(22-10-6-5-9-21(22)30(35)37-31)24-17-20(13-14-28(24)36-29)34-26-12-8-7-11-25(26)32/h5-14,16-18,33-34H,3-4,15H2,1-2H3.
What are the key properties of 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 511.02 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139972196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).