4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid

C22H18BrCl2NO3 — CID 17059337

IUPAC4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2NO3/c1-13-8-14(22(27)28)3-6-20(13)26-11-16-9-17(23)4-7-21(16)29-12-15-2-5-18(24)10-19(15)25/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyIEGDYILLLYEHJM-UHFFFAOYSA-N
MW495.20 g/mol
LogP6.95
Rot. Bonds7

About 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17059337) has the molecular formula C22H18BrCl2NO3 and a molecular weight of 495.20 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
PubChem CID17059337
Molecular FormulaC22H18BrCl2NO3
Molecular Weight495.20 g/mol
Exact Mass492.98
IUPAC Name4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2NO3/c1-13-8-14(22(27)28)3-6-20(13)26-11-16-9-17(23)4-7-21(16)29-12-15-2-5-18(24)10-19(15)25/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyIEGDYILLLYEHJM-UHFFFAOYSA-N
XLogP6.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.20
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126119796
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059529
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (CID 17059337) is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is IEGDYILLLYEHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2NO3/c1-13-8-14(22(27)28)3-6-20(13)26-11-16-9-17(23)4-7-21(16)29-12-15-2-5-18(24)10-19(15)25/h2-10,26H,11-12H2,1H3,(H,27,28).
What are the key properties of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 495.20 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).