4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate

C37H38N2O5 — CID 155134942

IUPAC4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN(CC)c1ccc2c(c1)OC1C=C(C)C(Nc3ccccc3)=C[C@H]1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H38N2O5/c1-5-39(19-11-12-20-42-35(40)24(2)3)27-17-18-30-34(22-27)43-33-21-25(4)32(38-26-13-7-6-8-14-26)23-31(33)37(30)29-16-10-9-15-28(29)36(41)44-37/h6-10,13-18,21-23,31,33,38H,2,5,11-12,19-20H2,1,3-4H3/t31-,33?,37?/m1/s1
InChIKeyQJWVMODKQYPMGF-MGXPEAIDSA-N
MW590.72 g/mol
LogP7.16
Rot. Bonds10

About 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate

4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate (PubChem CID 155134942) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate
PubChem CID155134942
Molecular FormulaC37H38N2O5
Molecular Weight590.72 g/mol
Exact Mass590.28
IUPAC Name4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN(CC)c1ccc2c(c1)OC1C=C(C)C(Nc3ccccc3)=C[C@H]1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H38N2O5/c1-5-39(19-11-12-20-42-35(40)24(2)3)27-17-18-30-34(22-27)43-33-21-25(4)32(38-26-13-7-6-8-14-26)23-31(33)37(30)29-16-10-9-15-28(29)36(41)44-37/h6-10,13-18,21-23,31,33,38H,2,5,11-12,19-20H2,1,3-4H3/t31-,33?,37?/m1/s1
InChIKeyQJWVMODKQYPMGF-MGXPEAIDSA-N
XLogP7.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate (CID 155134942) is 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCN(CC)c1ccc2c(c1)OC1C=C(C)C(Nc3ccccc3)=C[C@H]1C21OC(=O)c2ccccc21.
What is the InChIKey of 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate?
The InChIKey is QJWVMODKQYPMGF-MGXPEAIDSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-5-39(19-11-12-20-42-35(40)24(2)3)27-17-18-30-34(22-27)43-33-21-25(4)32(38-26-13-7-6-8-14-26)23-31(33)37(30)29-16-10-9-15-28(29)36(41)44-37/h6-10,13-18,21-23,31,33,38H,2,5,11-12,19-20H2,1,3-4H3/t31-,33?,37?/m1/s1.
What are the key properties of 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate?
4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate has a molecular weight of 590.72 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8'aR)-7'-anilino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-8a,10a-dihydroxanthene]-3'-yl]-ethylamino]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 155134942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).