5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one

C35H41NO3 — CID 69469641

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1cccc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C35H41NO3/c1-5-7-9-10-25-36(31-13-11-14-32-33(31)34(37)39-35(3,4)38-32)26-30-23-21-29(22-24-30)20-19-28-17-15-27(16-18-28)12-8-6-2/h11,13-18,21-24H,5-10,12,25-26H2,1-4H3
InChIKeyXUHOPWHLTZQCDO-UHFFFAOYSA-N
MW523.72 g/mol
LogP8.30
Rot. Bonds11

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 69469641) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID69469641
Molecular FormulaC35H41NO3
Molecular Weight523.72 g/mol
Exact Mass523.31
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1cccc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C35H41NO3/c1-5-7-9-10-25-36(31-13-11-14-32-33(31)34(37)39-35(3,4)38-32)26-30-23-21-29(22-24-30)20-19-28-17-15-27(16-18-28)12-8-6-2/h11,13-18,21-24H,5-10,12,25-26H2,1-4H3
InChIKeyXUHOPWHLTZQCDO-UHFFFAOYSA-N
XLogP8.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one with MolForge

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Related Compounds

7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11419288
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
N,4-dibutyl-N-octylaniline
CID 175203597
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
CID 141294019
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 69469641) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one is CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1cccc2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is XUHOPWHLTZQCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO3/c1-5-7-9-10-25-36(31-13-11-14-32-33(31)34(37)39-35(3,4)38-32)26-30-23-21-29(22-24-30)20-19-28-17-15-27(16-18-28)12-8-6-2/h11,13-18,21-24H,5-10,12,25-26H2,1-4H3.
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 523.72 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 69469641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).