1-(5-phenylmethoxypentoxy)-3-propoxybenzene

C21H28O3 — CID 69097457

IUPAC1-(5-phenylmethoxypentoxy)-3-propoxybenzene
SMILESCCCOc1cccc(OCCCCCOCc2ccccc2)c1
InChIInChI=1S/C21H28O3/c1-2-14-23-20-12-9-13-21(17-20)24-16-8-4-7-15-22-18-19-10-5-3-6-11-19/h3,5-6,9-13,17H,2,4,7-8,14-16,18H2,1H3
InChIKeyOCBCVMAQRZIYQM-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.24
Rot. Bonds12

About 1-(5-phenylmethoxypentoxy)-3-propoxybenzene

1-(5-phenylmethoxypentoxy)-3-propoxybenzene (PubChem CID 69097457) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-(5-phenylmethoxypentoxy)-3-propoxybenzene.

Molecular Properties

Compound Name1-(5-phenylmethoxypentoxy)-3-propoxybenzene
PubChem CID69097457
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name1-(5-phenylmethoxypentoxy)-3-propoxybenzene
SMILESCCCOc1cccc(OCCCCCOCc2ccccc2)c1
InChIInChI=1S/C21H28O3/c1-2-14-23-20-12-9-13-21(17-20)24-16-8-4-7-15-22-18-19-10-5-3-6-11-19/h3,5-6,9-13,17H,2,4,7-8,14-16,18H2,1H3
InChIKeyOCBCVMAQRZIYQM-UHFFFAOYSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
1-butyl-3-(4-phenylmethoxybutoxy)benzene
CID 69097411
azane;hexoxymethylbenzene
CID 174805489
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
1,3-dihexadecoxybenzene
CID 12686834
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
butoxymethylbenzene;ethane
CID 145341806
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenylmethoxypentoxy)-3-propoxybenzene?
The IUPAC name of 1-(5-phenylmethoxypentoxy)-3-propoxybenzene (CID 69097457) is 1-(5-phenylmethoxypentoxy)-3-propoxybenzene.
What is the SMILES notation for 1-(5-phenylmethoxypentoxy)-3-propoxybenzene?
The canonical SMILES for 1-(5-phenylmethoxypentoxy)-3-propoxybenzene is CCCOc1cccc(OCCCCCOCc2ccccc2)c1.
What is the InChIKey of 1-(5-phenylmethoxypentoxy)-3-propoxybenzene?
The InChIKey is OCBCVMAQRZIYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-2-14-23-20-12-9-13-21(17-20)24-16-8-4-7-15-22-18-19-10-5-3-6-11-19/h3,5-6,9-13,17H,2,4,7-8,14-16,18H2,1H3.
What are the key properties of 1-(5-phenylmethoxypentoxy)-3-propoxybenzene?
1-(5-phenylmethoxypentoxy)-3-propoxybenzene has a molecular weight of 328.45 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenylmethoxypentoxy)-3-propoxybenzene is sourced from PubChem (CID 69097457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).