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

C26H26BrFN2O5 — CID 4727933

IUPAC5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H26BrFN2O5/c1-33-24-13-18(12-22(27)25(24)35-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(21(14-20)26(31)32)30-8-10-34-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3,(H,31,32)
InChIKeyVSJPMTRTMOBYEJ-UHFFFAOYSA-N
MW545.41 g/mol
LogP5.32
Rot. Bonds9

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

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 4727933) has the molecular formula C26H26BrFN2O5 and a molecular weight of 545.41 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID4727933
Molecular FormulaC26H26BrFN2O5
Molecular Weight545.41 g/mol
Exact Mass544.10
IUPAC Name5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H26BrFN2O5/c1-33-24-13-18(12-22(27)25(24)35-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(21(14-20)26(31)32)30-8-10-34-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3,(H,31,32)
InChIKeyVSJPMTRTMOBYEJ-UHFFFAOYSA-N
XLogP5.32
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
methyl 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoate
CID 4727980
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059409
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
CID 161349189
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid (CID 4727933) is 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid is COc1cc(CNc2ccc(N3CCOCC3)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-morpholin-4-ylbenzoic acid?
The InChIKey is VSJPMTRTMOBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O5/c1-33-24-13-18(12-22(27)25(24)35-16-17-2-4-19(28)5-3-17)15-29-20-6-7-23(21(14-20)26(31)32)30-8-10-34-11-9-30/h2-7,12-14,29H,8-11,15-16H2,1H3,(H,31,32).
What are the key properties of 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 545.41 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 4727933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).