2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid

C22H20BrN3O2 — CID 143458429

IUPAC2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1CCC1c1ccc(Br)cc1/C=N/Nc1cccc2cccnc12
InChIInChI=1S/C22H20BrN3O2/c23-17-7-9-19(18-8-6-15(18)12-21(27)28)16(11-17)13-25-26-20-5-1-3-14-4-2-10-24-22(14)20/h1-5,7,9-11,13,15,18,26H,6,8,12H2,(H,27,28)/b25-13+
InChIKeyDIKXMSHYWHTGGJ-DHRITJCHSA-N
MW438.33 g/mol
LogP5.41
Rot. Bonds6

About 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid

2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid (PubChem CID 143458429) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid
PubChem CID143458429
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1CCC1c1ccc(Br)cc1/C=N/Nc1cccc2cccnc12
InChIInChI=1S/C22H20BrN3O2/c23-17-7-9-19(18-8-6-15(18)12-21(27)28)16(11-17)13-25-26-20-5-1-3-14-4-2-10-24-22(14)20/h1-5,7,9-11,13,15,18,26H,6,8,12H2,(H,27,28)/b25-13+
InChIKeyDIKXMSHYWHTGGJ-DHRITJCHSA-N
XLogP5.41
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 3093103
2-bromo-4-chloro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 136914182
2-[2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7640513
N-[(E)-[(2E)-2-(quinolin-8-ylhydrazinylidene)ethylidene]amino]quinolin-8-amine
CID 6870658
2-nitro-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 5006377
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]quinolin-8-amine
CID 3097114
N-[(Z)-naphthalen-2-ylmethylideneamino]quinolin-8-amine
CID 7721506
N-[(E)-(3-fluorophenyl)methylideneamino]quinolin-8-amine
CID 19164942
1-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]naphthalen-2-ol
CID 136913864
4-chloro-2-nitro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 135763883
4-chloro-2-nitro-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 3097115
2-[(3-bromophenyl)methylsulfanyl]-N-quinolin-8-ylacetamide
CID 1381063

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid (CID 143458429) is 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid is O=C(O)CC1CCC1c1ccc(Br)cc1/C=N/Nc1cccc2cccnc12.
What is the InChIKey of 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid?
The InChIKey is DIKXMSHYWHTGGJ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c23-17-7-9-19(18-8-6-15(18)12-21(27)28)16(11-17)13-25-26-20-5-1-3-14-4-2-10-24-22(14)20/h1-5,7,9-11,13,15,18,26H,6,8,12H2,(H,27,28)/b25-13+.
What are the key properties of 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid?
2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid has a molecular weight of 438.33 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-2-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenyl]cyclobutyl]acetic acid is sourced from PubChem (CID 143458429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).