2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid

C22H26BrClFNO4 — CID 66533665

IUPAC2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H26BrClFNO4/c1-4-29-20-9-14(11-26-19(22(27)28)8-13(2)3)16(23)10-21(20)30-12-15-17(24)6-5-7-18(15)25/h5-7,9-10,13,19,26H,4,8,11-12H2,1-3H3,(H,27,28)
InChIKeySYOJMEWPKBBRNH-UHFFFAOYSA-N
MW502.81 g/mol
LogP5.81
Rot. Bonds11

About 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid

2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66533665) has the molecular formula C22H26BrClFNO4 and a molecular weight of 502.81 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
PubChem CID66533665
Molecular FormulaC22H26BrClFNO4
Molecular Weight502.81 g/mol
Exact Mass501.07
IUPAC Name2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H26BrClFNO4/c1-4-29-20-9-14(11-26-19(22(27)28)8-13(2)3)16(23)10-21(20)30-12-15-17(24)6-5-7-18(15)25/h5-7,9-10,13,19,26H,4,8,11-12H2,1-3H3,(H,27,28)
InChIKeySYOJMEWPKBBRNH-UHFFFAOYSA-N
XLogP5.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66533185
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
CID 66533707
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528187
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid (CID 66533665) is 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid is CCOc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is SYOJMEWPKBBRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClFNO4/c1-4-29-20-9-14(11-26-19(22(27)28)8-13(2)3)16(23)10-21(20)30-12-15-17(24)6-5-7-18(15)25/h5-7,9-10,13,19,26H,4,8,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid?
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 502.81 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66533665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).