N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide

C47H48N2O7 — CID 143049786

IUPACN-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide
SMILESCOc1cc(C)ccc1C(C)(C)CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)CC(C)(C)c3c(C)cc(C)cc3OC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C47H48N2O7/c1-27-14-17-34(37(21-27)53-8)45(4,5)25-41(50)48-30-15-18-35-38(23-30)55-39-24-31(16-19-36(39)47(35)33-13-11-10-12-32(33)44(52)56-47)49-42(51)26-46(6,7)43-29(3)20-28(2)22-40(43)54-9/h10-24H,25-26H2,1-9H3,(H,48,50)(H,49,51)
InChIKeyRNMISNCYUAZYSB-UHFFFAOYSA-N
MW752.91 g/mol
LogP9.81
Rot. Bonds10

About N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide

N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide (PubChem CID 143049786) has the molecular formula C47H48N2O7 and a molecular weight of 752.91 g/mol. Its IUPAC name is N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide
PubChem CID143049786
Molecular FormulaC47H48N2O7
Molecular Weight752.91 g/mol
Exact Mass752.35
IUPAC NameN-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide
SMILESCOc1cc(C)ccc1C(C)(C)CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)CC(C)(C)c3c(C)cc(C)cc3OC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C47H48N2O7/c1-27-14-17-34(37(21-27)53-8)45(4,5)25-41(50)48-30-15-18-35-38(23-30)55-39-24-31(16-19-36(39)47(35)33-13-11-10-12-32(33)44(52)56-47)49-42(51)26-46(6,7)43-29(3)20-28(2)22-40(43)54-9/h10-24H,25-26H2,1-9H3,(H,48,50)(H,49,51)
InChIKeyRNMISNCYUAZYSB-UHFFFAOYSA-N
XLogP9.81
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide with MolForge

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Related Compounds

3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58252919
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139629894
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234

Frequently Asked Questions

What is the IUPAC name of N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide (CID 143049786) is N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide is COc1cc(C)ccc1C(C)(C)CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)CC(C)(C)c3c(C)cc(C)cc3OC)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
The InChIKey is RNMISNCYUAZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N2O7/c1-27-14-17-34(37(21-27)53-8)45(4,5)25-41(50)48-30-15-18-35-38(23-30)55-39-24-31(16-19-36(39)47(35)33-13-11-10-12-32(33)44(52)56-47)49-42(51)26-46(6,7)43-29(3)20-28(2)22-40(43)54-9/h10-24H,25-26H2,1-9H3,(H,48,50)(H,49,51).
What are the key properties of N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide?
N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide has a molecular weight of 752.91 g/mol, XLogP of 9.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 143049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).