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

C18H16Br2N2O3 — CID 69244818

IUPAC3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCNc1cc(C#N)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H16Br2N2O3/c1-22-14-5-12(9-21)4-13(6-14)10-25-18-15(19)7-11(8-16(18)20)2-3-17(23)24/h4-8,22H,2-3,10H2,1H3,(H,23,24)
InChIKeyNKLYVWLFAVTTGJ-UHFFFAOYSA-N
MW468.15 g/mol
LogP4.72
Rot. Bonds7

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

3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69244818) has the molecular formula C18H16Br2N2O3 and a molecular weight of 468.15 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69244818
Molecular FormulaC18H16Br2N2O3
Molecular Weight468.15 g/mol
Exact Mass465.95
IUPAC Name3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCNc1cc(C#N)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H16Br2N2O3/c1-22-14-5-12(9-21)4-13(6-14)10-25-18-15(19)7-11(8-16(18)20)2-3-17(23)24/h4-8,22H,2-3,10H2,1H3,(H,23,24)
InChIKeyNKLYVWLFAVTTGJ-UHFFFAOYSA-N
XLogP4.72
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69318805
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317855
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69246060
[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
CID 87883461
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid (CID 69244818) is 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid is CNc1cc(C#N)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is NKLYVWLFAVTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O3/c1-22-14-5-12(9-21)4-13(6-14)10-25-18-15(19)7-11(8-16(18)20)2-3-17(23)24/h4-8,22H,2-3,10H2,1H3,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 468.15 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69244818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).