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

C34H32Cl2N2O3 — CID 139647869

IUPAC3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H32Cl2N2O3/c1-3-5-17-38(18-6-4-2)22-15-16-25-31(19-22)40-32-21-28(36)30(37-29-14-10-9-13-27(29)35)20-26(32)34(25)24-12-8-7-11-23(24)33(39)41-34/h7-16,19-21,37H,3-6,17-18H2,1-2H3
InChIKeyQPJQJGPOOLZHCI-UHFFFAOYSA-N
MW587.55 g/mol
LogP9.71
Rot. Bonds9

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

3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139647869) has the molecular formula C34H32Cl2N2O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139647869
Molecular FormulaC34H32Cl2N2O3
Molecular Weight587.55 g/mol
Exact Mass586.18
IUPAC Name3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H32Cl2N2O3/c1-3-5-17-38(18-6-4-2)22-15-16-25-31(19-22)40-32-21-28(36)30(37-29-14-10-9-13-27(29)35)20-26(32)34(25)24-12-8-7-11-23(24)33(39)41-34/h7-16,19-21,37H,3-6,17-18H2,1-2H3
InChIKeyQPJQJGPOOLZHCI-UHFFFAOYSA-N
XLogP9.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
(3R)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386375
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386376
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703234
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139647869) is 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(Cl)c(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QPJQJGPOOLZHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N2O3/c1-3-5-17-38(18-6-4-2)22-15-16-25-31(19-22)40-32-21-28(36)30(37-29-14-10-9-13-27(29)35)20-26(32)34(25)24-12-8-7-11-23(24)33(39)41-34/h7-16,19-21,37H,3-6,17-18H2,1-2H3.
What are the key properties of 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 587.55 g/mol, XLogP of 9.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139647869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).