[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate

C53H43N3O7 — CID 54370889

IUPAC[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(N(C)C)ccc1C1(c2ccc(N(C)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccc(C)cc5)cc3O4)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C53H43N3O7/c1-32-15-19-35(20-16-32)56(6)39-24-27-45-49(31-39)61-47-28-25-38(29-46(47)53(45)43-14-10-8-12-41(43)51(59)63-53)55(5)36-21-17-34(18-22-36)52(42-13-9-7-11-40(42)50(58)62-52)44-26-23-37(54(3)4)30-48(44)60-33(2)57/h7-31H,1-6H3
InChIKeyUTCQBQMPOPJWPA-UHFFFAOYSA-N
MW833.94 g/mol
LogP10.55
Rot. Bonds8

About [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate

[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate (PubChem CID 54370889) has the molecular formula C53H43N3O7 and a molecular weight of 833.94 g/mol. Its IUPAC name is [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate
PubChem CID54370889
Molecular FormulaC53H43N3O7
Molecular Weight833.94 g/mol
Exact Mass833.31
IUPAC Name[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(N(C)C)ccc1C1(c2ccc(N(C)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccc(C)cc5)cc3O4)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C53H43N3O7/c1-32-15-19-35(20-16-32)56(6)39-24-27-45-49(31-39)61-47-28-25-38(29-46(47)53(45)43-14-10-8-12-41(43)51(59)63-53)55(5)36-21-17-34(18-22-36)52(42-13-9-7-11-40(42)50(58)62-52)44-26-23-37(54(3)4)30-48(44)60-33(2)57/h7-31H,1-6H3
InChIKeyUTCQBQMPOPJWPA-UHFFFAOYSA-N
XLogP10.55
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.94
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate with MolForge

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Related Compounds

6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58861685
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 143870784
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate?
The IUPAC name of [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate (CID 54370889) is [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate.
What is the SMILES notation for [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate?
The canonical SMILES for [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate is CC(=O)Oc1cc(N(C)C)ccc1C1(c2ccc(N(C)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccc(C)cc5)cc3O4)cc2)OC(=O)c2ccccc21.
What is the InChIKey of [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate?
The InChIKey is UTCQBQMPOPJWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N3O7/c1-32-15-19-35(20-16-32)56(6)39-24-27-45-49(31-39)61-47-28-25-38(29-46(47)53(45)43-14-10-8-12-41(43)51(59)63-53)55(5)36-21-17-34(18-22-36)52(42-13-9-7-11-40(42)50(58)62-52)44-26-23-37(54(3)4)30-48(44)60-33(2)57/h7-31H,1-6H3.
What are the key properties of [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate?
[5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate has a molecular weight of 833.94 g/mol, XLogP of 10.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-[1-[4-[[6'-(N,4-dimethylanilino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methylamino]phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] acetate is sourced from PubChem (CID 54370889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).