7-phenylmethoxyhepta-2,5-diynoxymethylbenzene

C21H20O2 — CID 10930944

IUPAC7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
SMILESC(#CCOCc1ccccc1)CC#CCOCc1ccccc1
InChIInChI=1S/C21H20O2/c1(2-10-16-22-18-20-12-6-4-7-13-20)3-11-17-23-19-21-14-8-5-9-15-21/h4-9,12-15H,1,16-19H2
InChIKeyJVAKOOKFWIUTPC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.82
Rot. Bonds6

About 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene

7-phenylmethoxyhepta-2,5-diynoxymethylbenzene (PubChem CID 10930944) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene.

Molecular Properties

Compound Name7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
PubChem CID10930944
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
SMILESC(#CCOCc1ccccc1)CC#CCOCc1ccccc1
InChIInChI=1S/C21H20O2/c1(2-10-16-22-18-20-12-6-4-7-13-20)3-11-17-23-19-21-14-8-5-9-15-21/h4-9,12-15H,1,16-19H2
InChIKeyJVAKOOKFWIUTPC-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbon monoxide;cobalt;7-methoxyhepta-2,5-diynoxymethylbenzene
CID 11251355
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
2-(4-phenylmethoxybut-2-ynyl)thiirane
CID 10443388
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
CID 66734377
CID 66734377
chlorozinc(1+);prop-2-ynoxymethylbenzene
CID 134895019
ethane;phenylmethoxymethylbenzene
CID 90943549
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
CID 3540151

Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene?
The IUPAC name of 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene (CID 10930944) is 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene.
What is the SMILES notation for 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene?
The canonical SMILES for 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene is C(#CCOCc1ccccc1)CC#CCOCc1ccccc1.
What is the InChIKey of 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene?
The InChIKey is JVAKOOKFWIUTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1(2-10-16-22-18-20-12-6-4-7-13-20)3-11-17-23-19-21-14-8-5-9-15-21/h4-9,12-15H,1,16-19H2.
What are the key properties of 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene?
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene has a molecular weight of 304.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxyhepta-2,5-diynoxymethylbenzene is sourced from PubChem (CID 10930944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).