4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid

C18H15BrN2O4 — CID 171987175

IUPAC4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC#CCOc1c(Br)cc(C=NNc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-3-8-25-17-15(19)9-12(10-16(17)24-2)11-20-21-14-6-4-13(5-7-14)18(22)23/h1,4-7,9-11,21H,8H2,2H3,(H,22,23)
InChIKeyCSOVSXMOTDSBIJ-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.61
Rot. Bonds7

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

4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 171987175) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID171987175
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC#CCOc1c(Br)cc(C=NNc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-3-8-25-17-15(19)9-12(10-16(17)24-2)11-20-21-14-6-4-13(5-7-14)18(22)23/h1,4-7,9-11,21H,8H2,2H3,(H,22,23)
InChIKeyCSOVSXMOTDSBIJ-UHFFFAOYSA-N
XLogP3.61
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 171987175) is 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid is C#CCOc1c(Br)cc(C=NNc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is CSOVSXMOTDSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-3-8-25-17-15(19)9-12(10-16(17)24-2)11-20-21-14-6-4-13(5-7-14)18(22)23/h1,4-7,9-11,21H,8H2,2H3,(H,22,23).
What are the key properties of 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 403.23 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 171987175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).