6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C30H24ClNO3 — CID 23104127

IUPAC6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(Cl)cc1)c1ccc2c(c1)Oc1cc(C)c(C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H24ClNO3/c1-4-32(21-11-9-20(31)10-12-21)22-13-14-25-28(17-22)34-27-16-19(3)18(2)15-26(27)30(25)24-8-6-5-7-23(24)29(33)35-30/h5-17H,4H2,1-3H3
InChIKeyDXWRFYQZGZAPBH-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.68
Rot. Bonds3

About 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 23104127) has the molecular formula C30H24ClNO3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID23104127
Molecular FormulaC30H24ClNO3
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Name6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(Cl)cc1)c1ccc2c(c1)Oc1cc(C)c(C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H24ClNO3/c1-4-32(21-11-9-20(31)10-12-21)22-13-14-25-28(17-22)34-27-16-19(3)18(2)15-26(27)30(25)24-8-6-5-7-23(24)29(33)35-30/h5-17H,4H2,1-3H3
InChIKeyDXWRFYQZGZAPBH-UHFFFAOYSA-N
XLogP7.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 23104127) is 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc(Cl)cc1)c1ccc2c(c1)Oc1cc(C)c(C)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is DXWRFYQZGZAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO3/c1-4-32(21-11-9-20(31)10-12-21)22-13-14-25-28(17-22)34-27-16-19(3)18(2)15-26(27)30(25)24-8-6-5-7-23(24)29(33)35-30/h5-17H,4H2,1-3H3.
What are the key properties of 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 481.98 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 23104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).