3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one

C38H54N4O6 — CID 175667606

IUPAC3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one
SMILESCc1cc(C2(c3cc(C)c(OCC(O)CNN(C)C)cc3C(C)C)OC(=O)c3ccccc32)c(C(C)C)cc1OCC(O)CNN(C)C
InChIInChI=1S/C38H54N4O6/c1-23(2)30-17-35(46-21-27(43)19-39-41(7)8)25(5)15-33(30)38(32-14-12-11-13-29(32)37(45)48-38)34-16-26(6)36(18-31(34)24(3)4)47-22-28(44)20-40-42(9)10/h11-18,23-24,27-28,39-40,43-44H,19-22H2,1-10H3
InChIKeyPHACISMFXACPLM-UHFFFAOYSA-N
MW662.87 g/mol
LogP4.62
Rot. Bonds16

About 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one

3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one (PubChem CID 175667606) has the molecular formula C38H54N4O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one
PubChem CID175667606
Molecular FormulaC38H54N4O6
Molecular Weight662.87 g/mol
Exact Mass662.40
IUPAC Name3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one
SMILESCc1cc(C2(c3cc(C)c(OCC(O)CNN(C)C)cc3C(C)C)OC(=O)c3ccccc32)c(C(C)C)cc1OCC(O)CNN(C)C
InChIInChI=1S/C38H54N4O6/c1-23(2)30-17-35(46-21-27(43)19-39-41(7)8)25(5)15-33(30)38(32-14-12-11-13-29(32)37(45)48-38)34-16-26(6)36(18-31(34)24(3)4)47-22-28(44)20-40-42(9)10/h11-18,23-24,27-28,39-40,43-44H,19-22H2,1-10H3
InChIKeyPHACISMFXACPLM-UHFFFAOYSA-N
XLogP4.62
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.87
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate
CID 69434762
1-(2,2-dimethylhydrazinyl)-3-(2-methylphenoxy)propan-2-ol
CID 83014355
[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19577179
disodium;[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate
CID 3394835
1-[4-[9-[4-(2-hydroxypropoxy)-2,5-dimethylphenyl]fluoren-9-yl]-2,5-dimethylphenoxy]propan-2-ol
CID 158218728
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
CID 131882217
CID 131882217
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3,3-bis[2-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 21244010
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one (CID 175667606) is 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one is Cc1cc(C2(c3cc(C)c(OCC(O)CNN(C)C)cc3C(C)C)OC(=O)c3ccccc32)c(C(C)C)cc1OCC(O)CNN(C)C.
What is the InChIKey of 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one?
The InChIKey is PHACISMFXACPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O6/c1-23(2)30-17-35(46-21-27(43)19-39-41(7)8)25(5)15-33(30)38(32-14-12-11-13-29(32)37(45)48-38)34-16-26(6)36(18-31(34)24(3)4)47-22-28(44)20-40-42(9)10/h11-18,23-24,27-28,39-40,43-44H,19-22H2,1-10H3.
What are the key properties of 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one?
3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one has a molecular weight of 662.87 g/mol, XLogP of 4.62, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[3-(2,2-dimethylhydrazinyl)-2-hydroxypropoxy]-5-methyl-2-propan-2-ylphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 175667606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).