3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

C20H18BrNO4 — CID 17058773

IUPAC3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C20H18BrNO4/c1-12-9-13(3-6-16(12)21)18-8-5-15(26-18)11-22-17-10-14(20(23)24)4-7-19(17)25-2/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKeyDSTUVYXUQSUWPZ-UHFFFAOYSA-N
MW416.27 g/mol
LogP5.34
Rot. Bonds6

About 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058773) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
PubChem CID17058773
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C20H18BrNO4/c1-12-9-13(3-6-16(12)21)18-8-5-15(26-18)11-22-17-10-14(20(23)24)4-7-19(17)25-2/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKeyDSTUVYXUQSUWPZ-UHFFFAOYSA-N
XLogP5.34
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
N-[[5-(4-methoxy-3-methylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106888703
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
N-[[5-(4-bromo-3-methoxyphenyl)furan-2-yl]methyl]propan-2-amine
CID 107622707
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
CID 17056319
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207474

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (CID 17058773) is 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)c(C)c2)o1.
What is the InChIKey of 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The InChIKey is DSTUVYXUQSUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12-9-13(3-6-16(12)21)18-8-5-15(26-18)11-22-17-10-14(20(23)24)4-7-19(17)25-2/h3-10,22H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid has a molecular weight of 416.27 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).