[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C25H25BrN2O4 — CID 174238883

IUPAC[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
SMILESCC(C)(c1ccc(Oc2ccnc(Br)c2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
InChIInChI=1S/C25H25BrN2O4/c1-25(2,16-3-7-19(8-4-16)31-21-11-12-27-23(26)15-21)17-5-9-20(10-6-17)32-22-13-18(14-22)28-24(29)30/h3-12,15,18,22,28H,13-14H2,1-2H3,(H,29,30)
InChIKeyNKSBRZJVYLPNDQ-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.14
Rot. Bonds7

About [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238883) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
PubChem CID174238883
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
SMILESCC(C)(c1ccc(Oc2ccnc(Br)c2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
InChIInChI=1S/C25H25BrN2O4/c1-25(2,16-3-7-19(8-4-16)31-21-11-12-27-23(26)15-21)17-5-9-20(10-6-17)32-22-13-18(14-22)28-24(29)30/h3-12,15,18,22,28H,13-14H2,1-2H3,(H,29,30)
InChIKeyNKSBRZJVYLPNDQ-UHFFFAOYSA-N
XLogP6.14
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The IUPAC name of [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238883) is [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(Oc2ccnc(Br)c2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.
What is the InChIKey of [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The InChIKey is NKSBRZJVYLPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-25(2,16-3-7-19(8-4-16)31-21-11-12-27-23(26)15-21)17-5-9-20(10-6-17)32-22-13-18(14-22)28-24(29)30/h3-12,15,18,22,28H,13-14H2,1-2H3,(H,29,30).
What are the key properties of [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 497.39 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).