5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid

C23H21BrClNO4 — CID 17058510

IUPAC5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-19(24)9-16(10-21(22)29-2)12-26-17-7-8-20(25)18(11-17)23(27)28/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyDTXSJGJAXVEVRF-UHFFFAOYSA-N
MW490.78 g/mol
LogP6.31
Rot. Bonds8

About 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid

5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058510) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17058510
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Name5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-19(24)9-16(10-21(22)29-2)12-26-17-7-8-20(25)18(11-17)23(27)28/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyDTXSJGJAXVEVRF-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 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid with MolForge

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Related Compounds

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059409
5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
CID 17058484
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
CID 17058523
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid (CID 17058510) is 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is DTXSJGJAXVEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-14-3-5-15(6-4-14)13-30-22-19(24)9-16(10-21(22)29-2)12-26-17-7-8-20(25)18(11-17)23(27)28/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid?
5-[[3-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 5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).