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

C22H19BrClNO4 — CID 66544697

IUPAC5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-9-15(12-25-16-7-8-19(24)17(10-16)22(26)27)18(23)11-21(20)29-13-14-5-3-2-4-6-14/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyJRWSFPKWTICBGQ-UHFFFAOYSA-N
MW476.75 g/mol
LogP6.00
Rot. Bonds8

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

5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid (PubChem CID 66544697) has the molecular formula C22H19BrClNO4 and a molecular weight of 476.75 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
PubChem CID66544697
Molecular FormulaC22H19BrClNO4
Molecular Weight476.75 g/mol
Exact Mass475.02
IUPAC Name5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-9-15(12-25-16-7-8-19(24)17(10-16)22(26)27)18(23)11-21(20)29-13-14-5-3-2-4-6-14/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyJRWSFPKWTICBGQ-UHFFFAOYSA-N
XLogP6.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66542843
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544533
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid (CID 66544697) is 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid?
The InChIKey is JRWSFPKWTICBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO4/c1-28-20-9-15(12-25-16-7-8-19(24)17(10-16)22(26)27)18(23)11-21(20)29-13-14-5-3-2-4-6-14/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid?
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid has a molecular weight of 476.75 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66544697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).