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

C23H21BrFNO4 — CID 66544243

IUPAC4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1F
InChIInChI=1S/C23H21BrFNO4/c1-14-11-15(23(27)28)7-9-20(14)26-12-17-18(24)8-10-21(29-2)22(17)30-13-16-5-3-4-6-19(16)25/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyYGVMKKLAIQVVTC-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.79
Rot. Bonds8

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

4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 66544243) has the molecular formula C23H21BrFNO4 and a molecular weight of 474.33 g/mol. Its IUPAC name is 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID66544243
Molecular FormulaC23H21BrFNO4
Molecular Weight474.33 g/mol
Exact Mass473.06
IUPAC Name4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1F
InChIInChI=1S/C23H21BrFNO4/c1-14-11-15(23(27)28)7-9-20(14)26-12-17-18(24)8-10-21(29-2)22(17)30-13-16-5-3-4-6-19(16)25/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyYGVMKKLAIQVVTC-UHFFFAOYSA-N
XLogP5.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
CID 17059568
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543876
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 66536432

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (CID 66544243) is 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1F.
What is the InChIKey of 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is YGVMKKLAIQVVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO4/c1-14-11-15(23(27)28)7-9-20(14)26-12-17-18(24)8-10-21(29-2)22(17)30-13-16-5-3-4-6-19(16)25/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 474.33 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66544243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).