4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene

C26H22O — CID 11717281

IUPAC4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene
SMILESC=CC(C#CCOCc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O/c1-2-23(19-12-20-27-21-22-13-6-3-7-14-22)26(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h2-11,13-18H,1,20-21H2
InChIKeyMQGSATPHYZPXFQ-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.89
Rot. Bonds6

About 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene

4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene (PubChem CID 11717281) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene.

Molecular Properties

Compound Name4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene
PubChem CID11717281
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene
SMILESC=CC(C#CCOCc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O/c1-2-23(19-12-20-27-21-22-13-6-3-7-14-22)26(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h2-11,13-18H,1,20-21H2
InChIKeyMQGSATPHYZPXFQ-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
ethenyl(phenylmethoxymethyl)silane
CID 154024550
2-(4-phenylmethoxybut-2-ynyl)thiirane
CID 10443388
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
CID 66734377
CID 66734377
(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
CID 71366688

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene?
The IUPAC name of 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene (CID 11717281) is 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene.
What is the SMILES notation for 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene?
The canonical SMILES for 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene is C=CC(C#CCOCc1ccccc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene?
The InChIKey is MQGSATPHYZPXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-2-23(19-12-20-27-21-22-13-6-3-7-14-22)26(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h2-11,13-18H,1,20-21H2.
What are the key properties of 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene?
4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene has a molecular weight of 350.46 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene is sourced from PubChem (CID 11717281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).