methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate

C18H18BrFO3 — CID 22559104

IUPACmethyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2ccccc2F)c(Br)c1
InChIInChI=1S/C18H18BrFO3/c1-22-18(21)9-7-13-6-8-17(15(19)12-13)23-11-10-14-4-2-3-5-16(14)20/h2-6,8,12H,7,9-11H2,1H3
InChIKeyAKBHRDVBIZEJRZ-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.32
Rot. Bonds7

About methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate

methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate (PubChem CID 22559104) has the molecular formula C18H18BrFO3 and a molecular weight of 381.24 g/mol. Its IUPAC name is methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate
PubChem CID22559104
Molecular FormulaC18H18BrFO3
Molecular Weight381.24 g/mol
Exact Mass380.04
IUPAC Namemethyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2ccccc2F)c(Br)c1
InChIInChI=1S/C18H18BrFO3/c1-22-18(21)9-7-13-6-8-17(15(19)12-13)23-11-10-14-4-2-3-5-16(14)20/h2-6,8,12H,7,9-11H2,1H3
InChIKeyAKBHRDVBIZEJRZ-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-(3,5-Dibromo-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)propanoic acid
CID 23648094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate (CID 22559104) is methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCc2ccccc2F)c(Br)c1.
What is the InChIKey of methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate?
The InChIKey is AKBHRDVBIZEJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO3/c1-22-18(21)9-7-13-6-8-17(15(19)12-13)23-11-10-14-4-2-3-5-16(14)20/h2-6,8,12H,7,9-11H2,1H3.
What are the key properties of methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate?
methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate has a molecular weight of 381.24 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22559104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).