2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

C21H17BrN2O3 — CID 3698139

IUPAC2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c22-17-11-9-15(10-12-17)14-27-20-8-4-1-5-16(20)13-23-24-19-7-3-2-6-18(19)21(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyUTHZSAPTYAGCAN-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.17
Rot. Bonds7

About 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 3698139) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID3698139
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c22-17-11-9-15(10-12-17)14-27-20-8-4-1-5-16(20)13-23-24-19-7-3-2-6-18(19)21(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyUTHZSAPTYAGCAN-UHFFFAOYSA-N
XLogP5.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339562
2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339654
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 86809471
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 3555583
2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6153999
2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 135713651

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 3698139) is 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1NN=Cc1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is UTHZSAPTYAGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-17-11-9-15(10-12-17)14-27-20-8-4-1-5-16(20)13-23-24-19-7-3-2-6-18(19)21(25)26/h1-13,24H,14H2,(H,25,26).
What are the key properties of 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 425.28 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3698139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).