3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

C24H24BrNO4 — CID 66543878

IUPAC3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H24BrNO4/c1-15-7-9-17(10-8-15)14-30-23-19(20(25)11-12-22(23)29-3)13-26-21-6-4-5-18(16(21)2)24(27)28/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyXNXBVWBSRYNXTG-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.96
Rot. Bonds8

About 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 66543878) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
PubChem CID66543878
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H24BrNO4/c1-15-7-9-17(10-8-15)14-30-23-19(20(25)11-12-22(23)29-3)13-26-21-6-4-5-18(16(21)2)24(27)28/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyXNXBVWBSRYNXTG-UHFFFAOYSA-N
XLogP5.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
CID 66543787
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (CID 66543878) is 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is COc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is XNXBVWBSRYNXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-15-7-9-17(10-8-15)14-30-23-19(20(25)11-12-22(23)29-3)13-26-21-6-4-5-18(16(21)2)24(27)28/h4-12,26H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 470.36 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 66543878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).