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

C18H19BrN2O4 — CID 7971833

IUPAC3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCOc1c(Br)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19BrN2O4/c1-3-7-25-17-15(19)8-12(9-16(17)24-2)11-20-21-14-6-4-5-13(10-14)18(22)23/h4-6,8-11,21H,3,7H2,1-2H3,(H,22,23)/b20-11-
InChIKeyACQVAZIBRUQKTO-JAIQZWGSSA-N
MW407.26 g/mol
LogP4.39
Rot. Bonds8

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

3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 7971833) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID7971833
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCOc1c(Br)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19BrN2O4/c1-3-7-25-17-15(19)8-12(9-16(17)24-2)11-20-21-14-6-4-5-13(10-14)18(22)23/h4-6,8-11,21H,3,7H2,1-2H3,(H,22,23)/b20-11-
InChIKeyACQVAZIBRUQKTO-JAIQZWGSSA-N
XLogP4.39
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.39
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-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841392
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 110507170
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 7971833) is 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid is CCCOc1c(Br)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is ACQVAZIBRUQKTO-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-3-7-25-17-15(19)8-12(9-16(17)24-2)11-20-21-14-6-4-5-13(10-14)18(22)23/h4-6,8-11,21H,3,7H2,1-2H3,(H,22,23)/b20-11-.
What are the key properties of 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 407.26 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 7971833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).