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

C23H20BrClFNO4 — CID 66543009

IUPAC3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-13-17(23(28)29)4-3-5-20(13)27-11-15-8-21(30-2)22(10-18(15)24)31-12-14-6-7-16(26)9-19(14)25/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyQOQDKELSZBKQDF-UHFFFAOYSA-N
MW508.77 g/mol
LogP6.45
Rot. Bonds8

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

3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (PubChem CID 66543009) has the molecular formula C23H20BrClFNO4 and a molecular weight of 508.77 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
PubChem CID66543009
Molecular FormulaC23H20BrClFNO4
Molecular Weight508.77 g/mol
Exact Mass507.02
IUPAC Name3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-13-17(23(28)29)4-3-5-20(13)27-11-15-8-21(30-2)22(10-18(15)24)31-12-14-6-7-16(26)9-19(14)25/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyQOQDKELSZBKQDF-UHFFFAOYSA-N
XLogP6.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid with MolForge

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Related Compounds

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66534844
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538161

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (CID 66543009) is 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is QOQDKELSZBKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFNO4/c1-13-17(23(28)29)4-3-5-20(13)27-11-15-8-21(30-2)22(10-18(15)24)31-12-14-6-7-16(26)9-19(14)25/h3-10,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 508.77 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 66543009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).