6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C33H32N2O3 — CID 139704929

IUPAC6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C33H32N2O3/c1-4-20-35(23-12-8-7-9-13-23)25-17-19-30-29(21-25)33(27-15-11-10-14-26(27)32(36)38-33)28-18-16-24(22-31(28)37-30)34(5-2)6-3/h7-19,21-22H,4-6,20H2,1-3H3
InChIKeyMECWIDIQVAASFT-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.65
Rot. Bonds7

About 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139704929) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139704929
Molecular FormulaC33H32N2O3
Molecular Weight504.63 g/mol
Exact Mass504.24
IUPAC Name6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C33H32N2O3/c1-4-20-35(23-12-8-7-9-13-23)25-17-19-30-29(21-25)33(27-15-11-10-14-26(27)32(36)38-33)28-18-16-24(22-31(28)37-30)34(5-2)6-3/h7-19,21-22H,4-6,20H2,1-3H3
InChIKeyMECWIDIQVAASFT-UHFFFAOYSA-N
XLogP7.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58861685
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
2'-chloro-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14177672
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807

Frequently Asked Questions

What is the IUPAC name of 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139704929) is 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2.
What is the InChIKey of 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MECWIDIQVAASFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-4-20-35(23-12-8-7-9-13-23)25-17-19-30-29(21-25)33(27-15-11-10-14-26(27)32(36)38-33)28-18-16-24(22-31(28)37-30)34(5-2)6-3/h7-19,21-22H,4-6,20H2,1-3H3.
What are the key properties of 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 504.63 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139704929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).