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

C34H33ClN2O3 — CID 4922032

IUPAC2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H33ClN2O3/c1-3-5-18-37(19-6-4-2)24-16-17-27-31(20-24)39-32-22-29(35)30(36-23-12-8-7-9-13-23)21-28(32)34(27)26-15-11-10-14-25(26)33(38)40-34/h7-17,20-22,36H,3-6,18-19H2,1-2H3
InChIKeyVCPPDRRBGAGHFT-UHFFFAOYSA-N
MW553.10 g/mol
LogP9.06
Rot. Bonds9

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

2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 4922032) has the molecular formula C34H33ClN2O3 and a molecular weight of 553.10 g/mol. Its IUPAC name is 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID4922032
Molecular FormulaC34H33ClN2O3
Molecular Weight553.10 g/mol
Exact Mass552.22
IUPAC Name2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H33ClN2O3/c1-3-5-18-37(19-6-4-2)24-16-17-27-31(20-24)39-32-22-29(35)30(36-23-12-8-7-9-13-23)21-28(32)34(27)26-15-11-10-14-25(26)33(38)40-34/h7-17,20-22,36H,3-6,18-19H2,1-2H3
InChIKeyVCPPDRRBGAGHFT-UHFFFAOYSA-N
XLogP9.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 4922032) is 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VCPPDRRBGAGHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O3/c1-3-5-18-37(19-6-4-2)24-16-17-27-31(20-24)39-32-22-29(35)30(36-23-12-8-7-9-13-23)21-28(32)34(27)26-15-11-10-14-25(26)33(38)40-34/h7-17,20-22,36H,3-6,18-19H2,1-2H3.
What are the key properties of 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 553.10 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-3'-chloro-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 4922032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).