4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

C37H28Cl2N2O3 — CID 90390011

IUPAC4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3cc(N4CCCC4)ccc32)c2c(NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc21
InChIInChI=1S/C37H28Cl2N2O3/c38-25-14-10-23(11-15-25)35(24-12-16-26(39)17-13-24)40-31-8-5-6-28-34(31)37(44-36(28)42)29-7-1-2-9-32(29)43-33-22-27(18-19-30(33)37)41-20-3-4-21-41/h1-2,5-19,22,35,40H,3-4,20-21H2
InChIKeyLUKMSVJWTBFAOV-UHFFFAOYSA-N
MW619.55 g/mol
LogP9.36
Rot. Bonds5

About 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 90390011) has the molecular formula C37H28Cl2N2O3 and a molecular weight of 619.55 g/mol. Its IUPAC name is 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID90390011
Molecular FormulaC37H28Cl2N2O3
Molecular Weight619.55 g/mol
Exact Mass618.15
IUPAC Name4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3cc(N4CCCC4)ccc32)c2c(NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc21
InChIInChI=1S/C37H28Cl2N2O3/c38-25-14-10-23(11-15-25)35(24-12-16-26(39)17-13-24)40-31-8-5-6-28-34(31)37(44-36(28)42)29-7-1-2-9-32(29)43-33-22-27(18-19-30(33)37)41-20-3-4-21-41/h1-2,5-19,22,35,40H,3-4,20-21H2
InChIKeyLUKMSVJWTBFAOV-UHFFFAOYSA-N
XLogP9.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54221069
3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139807029
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
CID 126598700
7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54529285
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289
3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 135207761
1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139649325
7-amino-4-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67929956
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 90390011) is 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc3Oc3cc(N4CCCC4)ccc32)c2c(NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cccc21.
What is the InChIKey of 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is LUKMSVJWTBFAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2N2O3/c38-25-14-10-23(11-15-25)35(24-12-16-26(39)17-13-24)40-31-8-5-6-28-34(31)37(44-36(28)42)29-7-1-2-9-32(29)43-33-22-27(18-19-30(33)37)41-20-3-4-21-41/h1-2,5-19,22,35,40H,3-4,20-21H2.
What are the key properties of 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 619.55 g/mol, XLogP of 9.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 90390011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).