3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid

C23H21BrFNO4 — CID 17059406

IUPAC3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFNO4/c1-14-3-6-17(23(27)28)11-20(14)26-12-16-9-19(24)22(21(10-16)29-2)30-13-15-4-7-18(25)8-5-15/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyILZVZVUKHVIDRC-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.79
Rot. Bonds8

About 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid

3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid (PubChem CID 17059406) has the molecular formula C23H21BrFNO4 and a molecular weight of 474.33 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
PubChem CID17059406
Molecular FormulaC23H21BrFNO4
Molecular Weight474.33 g/mol
Exact Mass473.06
IUPAC Name3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFNO4/c1-14-3-6-17(23(27)28)11-20(14)26-12-16-9-19(24)22(21(10-16)29-2)30-13-15-4-7-18(25)8-5-15/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyILZVZVUKHVIDRC-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 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid with MolForge

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Related Compounds

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059409
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid (CID 17059406) is 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid is COc1cc(CNc2cc(C(=O)O)ccc2C)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is ILZVZVUKHVIDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO4/c1-14-3-6-17(23(27)28)11-20(14)26-12-16-9-19(24)22(21(10-16)29-2)30-13-15-4-7-18(25)8-5-15/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid?
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-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 3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17059406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).