4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid

C23H21BrClNO4 — CID 66544482

IUPAC4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyWTKPDUVUYUNXCM-UHFFFAOYSA-N
MW490.78 g/mol
LogP6.31
Rot. Bonds8

About 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid

4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66544482) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66544482
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Name4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyWTKPDUVUYUNXCM-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

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Related Compounds

2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
CID 66544714
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (CID 66544482) is 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is WTKPDUVUYUNXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
4-[[2-bromo-5-methoxy-4-[(4-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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66544482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).