1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene

C28H30O — CID 88645976

IUPAC1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
SMILESC#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H30O/c1-4-28(3,26-16-18-27(19-17-26)29-5-2)20-10-15-24-13-9-14-25(22-24)21-23-11-7-6-8-12-23/h1,6-9,11-14,16-19,22H,5,10,15,20-21H2,2-3H3
InChIKeyZFBQCNGIMQNEII-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.59
Rot. Bonds9

About 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene

1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene (PubChem CID 88645976) has the molecular formula C28H30O and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
PubChem CID88645976
Molecular FormulaC28H30O
Molecular Weight382.55 g/mol
Exact Mass382.23
IUPAC Name1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
SMILESC#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H30O/c1-4-28(3,26-16-18-27(19-17-26)29-5-2)20-10-15-24-13-9-14-25(22-24)21-23-11-7-6-8-12-23/h1,6-9,11-14,16-19,22H,5,10,15,20-21H2,2-3H3
InChIKeyZFBQCNGIMQNEII-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
5-[6-(3-benzylphenyl)-3-methylhex-1-yn-3-yl]-1,3-benzodioxole
CID 88645895
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
[3-[(4-ethoxyphenyl)methyl]phenyl]methanamine
CID 116926187
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
CID 88645524

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene?
The IUPAC name of 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene (CID 88645976) is 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene.
What is the SMILES notation for 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene?
The canonical SMILES for 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene is C#CC(C)(CCCc1cccc(Cc2ccccc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene?
The InChIKey is ZFBQCNGIMQNEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O/c1-4-28(3,26-16-18-27(19-17-26)29-5-2)20-10-15-24-13-9-14-25(22-24)21-23-11-7-6-8-12-23/h1,6-9,11-14,16-19,22H,5,10,15,20-21H2,2-3H3.
What are the key properties of 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene?
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene has a molecular weight of 382.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene is sourced from PubChem (CID 88645976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).