1-butyl-3-(4-phenylmethoxybutoxy)benzene

C21H28O2 — CID 69097411

IUPAC1-butyl-3-(4-phenylmethoxybutoxy)benzene
SMILESCCCCc1cccc(OCCCCOCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-2-3-10-19-13-9-14-21(17-19)23-16-8-7-15-22-18-20-11-5-4-6-12-20/h4-6,9,11-14,17H,2-3,7-8,10,15-16,18H2,1H3
InChIKeyIHTXFWINZJTJGT-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.41
Rot. Bonds11

About 1-butyl-3-(4-phenylmethoxybutoxy)benzene

1-butyl-3-(4-phenylmethoxybutoxy)benzene (PubChem CID 69097411) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-butyl-3-(4-phenylmethoxybutoxy)benzene.

Molecular Properties

Compound Name1-butyl-3-(4-phenylmethoxybutoxy)benzene
PubChem CID69097411
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-butyl-3-(4-phenylmethoxybutoxy)benzene
SMILESCCCCc1cccc(OCCCCOCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-2-3-10-19-13-9-14-21(17-19)23-16-8-7-15-22-18-20-11-5-4-6-12-20/h4-6,9,11-14,17H,2-3,7-8,10,15-16,18H2,1H3
InChIKeyIHTXFWINZJTJGT-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-phenylmethoxypentoxy)-3-propoxybenzene
CID 69097457
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
1-phenylmethoxy-3-propylbenzene
CID 58977798
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
azane;hexoxymethylbenzene
CID 174805489
butoxymethylbenzene;ethane
CID 145341806
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-phenylmethoxybutoxy)benzene?
The IUPAC name of 1-butyl-3-(4-phenylmethoxybutoxy)benzene (CID 69097411) is 1-butyl-3-(4-phenylmethoxybutoxy)benzene.
What is the SMILES notation for 1-butyl-3-(4-phenylmethoxybutoxy)benzene?
The canonical SMILES for 1-butyl-3-(4-phenylmethoxybutoxy)benzene is CCCCc1cccc(OCCCCOCc2ccccc2)c1.
What is the InChIKey of 1-butyl-3-(4-phenylmethoxybutoxy)benzene?
The InChIKey is IHTXFWINZJTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-2-3-10-19-13-9-14-21(17-19)23-16-8-7-15-22-18-20-11-5-4-6-12-20/h4-6,9,11-14,17H,2-3,7-8,10,15-16,18H2,1H3.
What are the key properties of 1-butyl-3-(4-phenylmethoxybutoxy)benzene?
1-butyl-3-(4-phenylmethoxybutoxy)benzene has a molecular weight of 312.45 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-phenylmethoxybutoxy)benzene is sourced from PubChem (CID 69097411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).