1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one

C39H50O6 — CID 11801925

IUPAC1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(COCC(COCc2ccc(C(=O)C(C)(C)C)cc2)OCc2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H50O6/c1-37(2,3)34(40)30-16-10-27(11-17-30)22-43-25-33(45-24-29-14-20-32(21-15-29)36(42)39(7,8)9)26-44-23-28-12-18-31(19-13-28)35(41)38(4,5)6/h10-21,33H,22-26H2,1-9H3
InChIKeySCKYMDGTGXLAPZ-UHFFFAOYSA-N
MW614.82 g/mol
LogP8.69
Rot. Bonds14

About 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 11801925) has the molecular formula C39H50O6 and a molecular weight of 614.82 g/mol. Its IUPAC name is 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID11801925
Molecular FormulaC39H50O6
Molecular Weight614.82 g/mol
Exact Mass614.36
IUPAC Name1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(COCC(COCc2ccc(C(=O)C(C)(C)C)cc2)OCc2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H50O6/c1-37(2,3)34(40)30-16-10-27(11-17-30)22-43-25-33(45-24-29-14-20-32(21-15-29)36(42)39(7,8)9)26-44-23-28-12-18-31(19-13-28)35(41)38(4,5)6/h10-21,33H,22-26H2,1-9H3
InChIKeySCKYMDGTGXLAPZ-UHFFFAOYSA-N
XLogP8.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
1-[4-[2-amino-3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]phenyl]-2,2-dimethylpropan-1-one
CID 21425486
2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
[4-(2,2-dimethylpropanoyl)phenyl]methyl 2-(methylamino)acetate
CID 90857236
2-(dibutylamino)-1-[4-[[4-[2-(dibutylamino)-2-methylpropanoyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 141225671
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
CID 172841367
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one (CID 11801925) is 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(COCC(COCc2ccc(C(=O)C(C)(C)C)cc2)OCc2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is SCKYMDGTGXLAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O6/c1-37(2,3)34(40)30-16-10-27(11-17-30)22-43-25-33(45-24-29-14-20-32(21-15-29)36(42)39(7,8)9)26-44-23-28-12-18-31(19-13-28)35(41)38(4,5)6/h10-21,33H,22-26H2,1-9H3.
What are the key properties of 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 614.82 g/mol, XLogP of 8.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-bis[[4-(2,2-dimethylpropanoyl)phenyl]methoxy]propoxymethyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11801925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).