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

C23H21BrClNO4 — CID 66543848

IUPAC4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)c(Cl)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C23H21BrClNO4/c1-14-4-3-5-15(10-14)13-30-22-18(19(24)8-9-21(22)29-2)12-26-16-6-7-17(23(27)28)20(25)11-16/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyJYMLGBQVMKEGGQ-UHFFFAOYSA-N
MW490.78 g/mol
LogP6.31
Rot. Bonds8

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

4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66543848) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66543848
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Name4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)c(Cl)c2)c1OCc1cccc(C)c1
InChIInChI=1S/C23H21BrClNO4/c1-14-4-3-5-15(10-14)13-30-22-18(19(24)8-9-21(22)29-2)12-26-16-6-7-17(23(27)28)20(25)11-16/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyJYMLGBQVMKEGGQ-UHFFFAOYSA-N
XLogP6.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (CID 66543848) is 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)c(Cl)c2)c1OCc1cccc(C)c1.
What is the InChIKey of 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is JYMLGBQVMKEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-14-4-3-5-15(10-14)13-30-22-18(19(24)8-9-21(22)29-2)12-26-16-6-7-17(23(27)28)20(25)11-16/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 490.78 g/mol, XLogP of 6.31, 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-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66543848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).