2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid

C17H16BrClFNO4 — CID 66528222

IUPAC2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16BrClFNO4/c1-24-15-5-10(7-21-8-16(22)23)4-13(18)17(15)25-9-11-2-3-12(20)6-14(11)19/h2-6,21H,7-9H2,1H3,(H,22,23)
InChIKeyVBCNGROHIXSVTJ-UHFFFAOYSA-N
MW432.67 g/mol
LogP4.00
Rot. Bonds8

About 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid

2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid (PubChem CID 66528222) has the molecular formula C17H16BrClFNO4 and a molecular weight of 432.67 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
PubChem CID66528222
Molecular FormulaC17H16BrClFNO4
Molecular Weight432.67 g/mol
Exact Mass430.99
IUPAC Name2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16BrClFNO4/c1-24-15-5-10(7-21-8-16(22)23)4-13(18)17(15)25-9-11-2-3-12(20)6-14(11)19/h2-6,21H,7-9H2,1H3,(H,22,23)
InChIKeyVBCNGROHIXSVTJ-UHFFFAOYSA-N
XLogP4.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527287
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid (CID 66528222) is 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid is COc1cc(CNCC(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid?
The InChIKey is VBCNGROHIXSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFNO4/c1-24-15-5-10(7-21-8-16(22)23)4-13(18)17(15)25-9-11-2-3-12(20)6-14(11)19/h2-6,21H,7-9H2,1H3,(H,22,23).
What are the key properties of 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid?
2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid has a molecular weight of 432.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 66528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).