3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid

C16H12Br2F2O3 — CID 10225830

IUPAC3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C16H12Br2F2O3/c17-13-5-9(1-2-15(21)22)6-14(18)16(13)23-8-10-3-11(19)7-12(20)4-10/h3-7H,1-2,8H2,(H,21,22)
InChIKeyCIZPMVQPRFCPON-UHFFFAOYSA-N
MW450.07 g/mol
LogP5.09
Rot. Bonds6

About 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 10225830) has the molecular formula C16H12Br2F2O3 and a molecular weight of 450.07 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID10225830
Molecular FormulaC16H12Br2F2O3
Molecular Weight450.07 g/mol
Exact Mass447.91
IUPAC Name3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C16H12Br2F2O3/c17-13-5-9(1-2-15(21)22)6-14(18)16(13)23-8-10-3-11(19)7-12(20)4-10/h3-7H,1-2,8H2,(H,21,22)
InChIKeyCIZPMVQPRFCPON-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.07
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69246060
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]propanamide
CID 91686226
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid (CID 10225830) is 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is CIZPMVQPRFCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F2O3/c17-13-5-9(1-2-15(21)22)6-14(18)16(13)23-8-10-3-11(19)7-12(20)4-10/h3-7H,1-2,8H2,(H,21,22).
What are the key properties of 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 450.07 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).