1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene

C16H23BrO2 — CID 113439965

IUPAC1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene
SMILESCCCCc1ccc(OC2CC(Br)C2OCC)cc1
InChIInChI=1S/C16H23BrO2/c1-3-5-6-12-7-9-13(10-8-12)19-15-11-14(17)16(15)18-4-2/h7-10,14-16H,3-6,11H2,1-2H3
InChIKeyBJRGAXJPWRFSJS-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.35
Rot. Bonds7

About 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene

1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene (PubChem CID 113439965) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene
PubChem CID113439965
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene
SMILESCCCCc1ccc(OC2CC(Br)C2OCC)cc1
InChIInChI=1S/C16H23BrO2/c1-3-5-6-12-7-9-13(10-8-12)19-15-11-14(17)16(15)18-4-2/h7-10,14-16H,3-6,11H2,1-2H3
InChIKeyBJRGAXJPWRFSJS-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 107942872
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
2-ethoxy-3-(4-propylphenoxy)cyclobutan-1-one
CID 104675205
1-bromo-3-ethoxy-2-propoxycyclobutane
CID 107942786
2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
CID 104675489
3-(4-bromophenoxy)-2-ethoxy-N-propylcyclobutan-1-amine
CID 104675985
(4-butylphenyl) sulfate
CID 59815367
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276832
O-(4-butylphenyl)hydroxylamine
CID 176620577
2-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-4-methoxybenzene
CID 107943085
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
CID 104675688

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene?
The IUPAC name of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene (CID 113439965) is 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene.
What is the SMILES notation for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene?
The canonical SMILES for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene is CCCCc1ccc(OC2CC(Br)C2OCC)cc1.
What is the InChIKey of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene?
The InChIKey is BJRGAXJPWRFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-3-5-6-12-7-9-13(10-8-12)19-15-11-14(17)16(15)18-4-2/h7-10,14-16H,3-6,11H2,1-2H3.
What are the key properties of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene?
1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene has a molecular weight of 327.26 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene is sourced from PubChem (CID 113439965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).