4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C18H14BrN3O4 — CID 4203985

IUPAC4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESN#CCC(=O)NN=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C18H14BrN3O4/c19-15-9-13(10-21-22-17(23)7-8-20)3-6-16(15)26-11-12-1-4-14(5-2-12)18(24)25/h1-6,9-10H,7,11H2,(H,22,23)(H,24,25)
InChIKeyYCOPWYXMIUIGJX-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.09
Rot. Bonds7

About 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 4203985) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID4203985
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESN#CCC(=O)NN=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C18H14BrN3O4/c19-15-9-13(10-21-22-17(23)7-8-20)3-6-16(15)26-11-12-1-4-14(5-2-12)18(24)25/h1-6,9-10H,7,11H2,(H,22,23)(H,24,25)
InChIKeyYCOPWYXMIUIGJX-UHFFFAOYSA-N
XLogP3.09
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126222112
ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3449598
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
4-acetamido-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4644510
2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389209
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 4203985) is 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is N#CCC(=O)NN=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is YCOPWYXMIUIGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c19-15-9-13(10-21-22-17(23)7-8-20)3-6-16(15)26-11-12-1-4-14(5-2-12)18(24)25/h1-6,9-10H,7,11H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 416.23 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 4203985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).