5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole

C27H26O2 — CID 88645895

IUPAC5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
SMILESC#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26O2/c1-3-27(2,24-14-15-25-26(19-24)29-20-28-25)16-8-13-22-11-7-12-23(18-22)17-21-9-5-4-6-10-21/h1,4-7,9-12,14-15,18-19H,8,13,16-17,20H2,2H3
InChIKeyNKDOPWIWDUZALJ-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.92
Rot. Bonds7

About 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole

5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole (PubChem CID 88645895) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
PubChem CID88645895
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
SMILESC#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26O2/c1-3-27(2,24-14-15-25-26(19-24)29-20-28-25)16-8-13-22-11-7-12-23(18-22)17-21-9-5-4-6-10-21/h1,4-7,9-12,14-15,18-19H,8,13,16-17,20H2,2H3
InChIKeyNKDOPWIWDUZALJ-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
CID 88645591
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588
1-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-phenyldiazene
CID 91545974

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole (CID 88645895) is 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole is C#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole?
The InChIKey is NKDOPWIWDUZALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c1-3-27(2,24-14-15-25-26(19-24)29-20-28-25)16-8-13-22-11-7-12-23(18-22)17-21-9-5-4-6-10-21/h1,4-7,9-12,14-15,18-19H,8,13,16-17,20H2,2H3.
What are the key properties of 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole?
5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole has a molecular weight of 382.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 88645895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).