3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid

C22H19BrN2O4 — CID 19580133

IUPAC3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-11-17(13-24-25-18-9-5-8-16(10-18)22(26)27)19(23)12-21(20)29-14-15-6-3-2-4-7-15/h2-13,25H,14H2,1H3,(H,26,27)/b24-13-
InChIKeyMQAZDEVVDSHTEF-CFRMEGHHSA-N
MW455.31 g/mol
LogP5.18
Rot. Bonds8

About 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 19580133) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID19580133
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-11-17(13-24-25-18-9-5-8-16(10-18)22(26)27)19(23)12-21(20)29-14-15-6-3-2-4-7-15/h2-13,25H,14H2,1H3,(H,26,27)/b24-13-
InChIKeyMQAZDEVVDSHTEF-CFRMEGHHSA-N
XLogP5.18
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.18
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

3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841476
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6164929
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626
3-bromo-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 19655678
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 19580133) is 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid is COc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is MQAZDEVVDSHTEF-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-28-20-11-17(13-24-25-18-9-5-8-16(10-18)22(26)27)19(23)12-21(20)29-14-15-6-3-2-4-7-15/h2-13,25H,14H2,1H3,(H,26,27)/b24-13-.
What are the key properties of 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 455.31 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 19580133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).