2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol

C18H17BrO2 — CID 18751421

IUPAC2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
SMILESCCc1cc(Br)ccc1C#Cc1ccc(OCCO)cc1
InChIInChI=1S/C18H17BrO2/c1-2-15-13-17(19)8-7-16(15)6-3-14-4-9-18(10-5-14)21-12-11-20/h4-5,7-10,13,20H,2,11-12H2,1H3
InChIKeyPWVAIOGFLMIERZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.78
Rot. Bonds4

About 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol

2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol (PubChem CID 18751421) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
PubChem CID18751421
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
SMILESCCc1cc(Br)ccc1C#Cc1ccc(OCCO)cc1
InChIInChI=1S/C18H17BrO2/c1-2-15-13-17(19)8-7-16(15)6-3-14-4-9-18(10-5-14)21-12-11-20/h4-5,7-10,13,20H,2,11-12H2,1H3
InChIKeyPWVAIOGFLMIERZ-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
2-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]ethanol
CID 59557784
4-bromo-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene;1-[2-(4-butylphenyl)ethynyl]-4-[4-(4-butylphenyl)phenyl]-2-ethylbenzene;[4-(4-butylphenyl)phenyl]boronic acid;methanethiol
CID 161067664
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
2-[4-ethyl-3-(2-hydroxyethoxy)phenoxy]ethanol
CID 23651183
3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101388812
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
CID 162335780
CID 162335780

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol (CID 18751421) is 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol is CCc1cc(Br)ccc1C#Cc1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol?
The InChIKey is PWVAIOGFLMIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-2-15-13-17(19)8-7-16(15)6-3-14-4-9-18(10-5-14)21-12-11-20/h4-5,7-10,13,20H,2,11-12H2,1H3.
What are the key properties of 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol?
2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol has a molecular weight of 345.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol is sourced from PubChem (CID 18751421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).