5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid

C22H18BrClFNO4 — CID 17059408

IUPAC5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H18BrClFNO4/c1-29-20-9-14(11-26-16-6-7-19(24)17(10-16)22(27)28)8-18(23)21(20)30-12-13-2-4-15(25)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyLNQJZRLYOKVBAE-UHFFFAOYSA-N
MW494.74 g/mol
LogP6.14
Rot. Bonds8

About 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17059408) has the molecular formula C22H18BrClFNO4 and a molecular weight of 494.74 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17059408
Molecular FormulaC22H18BrClFNO4
Molecular Weight494.74 g/mol
Exact Mass493.01
IUPAC Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H18BrClFNO4/c1-29-20-9-14(11-26-16-6-7-19(24)17(10-16)22(27)28)8-18(23)21(20)30-12-13-2-4-15(25)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyLNQJZRLYOKVBAE-UHFFFAOYSA-N
XLogP6.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059409
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
CID 17058484
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406
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
2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
CID 17058523
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 17059408) is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is LNQJZRLYOKVBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClFNO4/c1-29-20-9-14(11-26-16-6-7-19(24)17(10-16)22(27)28)8-18(23)21(20)30-12-13-2-4-15(25)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28).
What are the key properties of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 494.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17059408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).