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

C21H17BrN2O3 — CID 110339654

IUPAC2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O3/c22-17-9-5-16(6-10-17)14-27-18-11-7-15(8-12-18)13-23-24-20-4-2-1-3-19(20)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+
InChIKeyXZKNLHNVHRYPRD-YDZHTSKRSA-N
MW425.28 g/mol
LogP5.17
Rot. Bonds7

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

2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110339654) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110339654
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrN2O3/c22-17-9-5-16(6-10-17)14-27-18-11-7-15(8-12-18)13-23-24-20-4-2-1-3-19(20)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+
InChIKeyXZKNLHNVHRYPRD-YDZHTSKRSA-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-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 3698139
2-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339797
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841337
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
2-(4-bromoanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126367989
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 94848768
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126217743

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 110339654) is 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is XZKNLHNVHRYPRD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-17-9-5-16(6-10-17)14-27-18-11-7-15(8-12-18)13-23-24-20-4-2-1-3-19(20)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+.
What are the key properties of 2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[[4-[(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-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).