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

C24H24BrNO4 — CID 66544073

IUPAC4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1C
InChIInChI=1S/C24H24BrNO4/c1-15-6-4-5-7-18(15)14-30-23-19(20(25)9-11-22(23)29-3)13-26-21-10-8-17(24(27)28)12-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyCWDDBKFROHDMLN-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.96
Rot. Bonds8

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

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (PubChem CID 66544073) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
PubChem CID66544073
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1C
InChIInChI=1S/C24H24BrNO4/c1-15-6-4-5-7-18(15)14-30-23-19(20(25)9-11-22(23)29-3)13-26-21-10-8-17(24(27)28)12-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyCWDDBKFROHDMLN-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 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
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-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
CID 17059568

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (CID 66544073) is 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccccc1C.
What is the InChIKey of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is CWDDBKFROHDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-15-6-4-5-7-18(15)14-30-23-19(20(25)9-11-22(23)29-3)13-26-21-10-8-17(24(27)28)12-16(21)2/h4-12,26H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-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 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66544073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).