4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

C23H20BrClFNO4 — CID 66537037

IUPAC4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1ccc(Br)c(CNCc2ccc(C(=O)O)cc2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-30-21-10-9-18(24)16(12-27-11-14-5-7-15(8-6-14)23(28)29)22(21)31-13-17-19(25)3-2-4-20(17)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyXAKYNDBUJLNZNC-UHFFFAOYSA-N
MW508.77 g/mol
LogP5.82
Rot. Bonds9

About 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 66537037) has the molecular formula C23H20BrClFNO4 and a molecular weight of 508.77 g/mol. Its IUPAC name is 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID66537037
Molecular FormulaC23H20BrClFNO4
Molecular Weight508.77 g/mol
Exact Mass507.02
IUPAC Name4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1ccc(Br)c(CNCc2ccc(C(=O)O)cc2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-30-21-10-9-18(24)16(12-27-11-14-5-7-15(8-6-14)23(28)29)22(21)31-13-17-19(25)3-2-4-20(17)26/h2-10,27H,11-13H2,1H3,(H,28,29)
InChIKeyXAKYNDBUJLNZNC-UHFFFAOYSA-N
XLogP5.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536988
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66529281
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
CID 66537056
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66536874
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66536038
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (CID 66537037) is 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is COc1ccc(Br)c(CNCc2ccc(C(=O)O)cc2)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is XAKYNDBUJLNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFNO4/c1-30-21-10-9-18(24)16(12-27-11-14-5-7-15(8-6-14)23(28)29)22(21)31-13-17-19(25)3-2-4-20(17)26/h2-10,27H,11-13H2,1H3,(H,28,29).
What are the key properties of 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 508.77 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 66537037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).