5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid

C22H18BrCl2NO4 — CID 66543799

IUPAC5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H18BrCl2NO4/c1-29-20-8-6-18(23)17(21(20)30-12-13-3-2-4-14(24)9-13)11-26-15-5-7-19(25)16(10-15)22(27)28/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyUSRPQQGNMODZNS-UHFFFAOYSA-N
MW511.20 g/mol
LogP6.65
Rot. Bonds8

About 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid

5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66543799) has the molecular formula C22H18BrCl2NO4 and a molecular weight of 511.20 g/mol. Its IUPAC name is 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66543799
Molecular FormulaC22H18BrCl2NO4
Molecular Weight511.20 g/mol
Exact Mass508.98
IUPAC Name5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H18BrCl2NO4/c1-29-20-8-6-18(23)17(21(20)30-12-13-3-2-4-14(24)9-13)11-26-15-5-7-19(25)16(10-15)22(27)28/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyUSRPQQGNMODZNS-UHFFFAOYSA-N
XLogP6.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.20
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
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-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 66536901
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 66543799) is 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid is COc1ccc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)c1OCc1cccc(Cl)c1.
What is the InChIKey of 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is USRPQQGNMODZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2NO4/c1-29-20-8-6-18(23)17(21(20)30-12-13-3-2-4-14(24)9-13)11-26-15-5-7-19(25)16(10-15)22(27)28/h2-10,26H,11-12H2,1H3,(H,27,28).
What are the key properties of 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 511.20 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66543799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).