methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate

C32H28N2O5 — CID 15176948

IUPACmethyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3C(=O)OC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H28N2O5/c1-4-34(5-2)21-15-16-25-29(19-21)38-28-17-14-20(33-27-13-9-7-11-23(27)30(35)37-3)18-26(28)32(25)24-12-8-6-10-22(24)31(36)39-32/h6-19,33H,4-5H2,1-3H3
InChIKeyFSSIZEPMNCDPED-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.63
Rot. Bonds6

About methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate

methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate (PubChem CID 15176948) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
PubChem CID15176948
Molecular FormulaC32H28N2O5
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Namemethyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3C(=O)OC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H28N2O5/c1-4-34(5-2)21-15-16-25-29(19-21)38-28-17-14-20(33-27-13-9-7-11-23(27)30(35)37-3)18-26(28)32(25)24-12-8-6-10-22(24)31(36)39-32/h6-19,33H,4-5H2,1-3H3
InChIKeyFSSIZEPMNCDPED-UHFFFAOYSA-N
XLogP6.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate (CID 15176948) is methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate is CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3C(=O)OC)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate?
The InChIKey is FSSIZEPMNCDPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-4-34(5-2)21-15-16-25-29(19-21)38-28-17-14-20(33-27-13-9-7-11-23(27)30(35)37-3)18-26(28)32(25)24-12-8-6-10-22(24)31(36)39-32/h6-19,33H,4-5H2,1-3H3.
What are the key properties of methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate?
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate has a molecular weight of 520.59 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate is sourced from PubChem (CID 15176948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).