2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid

C18H18BrClFNO4 — CID 66536561

IUPAC2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18BrClFNO4/c1-10(18(23)24)22-8-13-14(19)5-6-16(25-2)17(13)26-9-11-3-4-12(21)7-15(11)20/h3-7,10,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyPFYZSRZMEITHOH-UHFFFAOYSA-N
MW446.70 g/mol
LogP4.39
Rot. Bonds8

About 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid

2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 66536561) has the molecular formula C18H18BrClFNO4 and a molecular weight of 446.70 g/mol. Its IUPAC name is 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID66536561
Molecular FormulaC18H18BrClFNO4
Molecular Weight446.70 g/mol
Exact Mass445.01
IUPAC Name2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18BrClFNO4/c1-10(18(23)24)22-8-13-14(19)5-6-16(25-2)17(13)26-9-11-3-4-12(21)7-15(11)20/h3-7,10,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyPFYZSRZMEITHOH-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538490
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 66536577
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528196
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid (CID 66536561) is 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid is COc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is PFYZSRZMEITHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFNO4/c1-10(18(23)24)22-8-13-14(19)5-6-16(25-2)17(13)26-9-11-3-4-12(21)7-15(11)20/h3-7,10,22H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 446.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66536561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).