3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid

C23H29BrN2O3 — CID 110841392

IUPAC3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(C=NNc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-2-3-4-5-6-7-8-14-29-22-13-12-18(15-21(22)24)17-25-26-20-11-9-10-19(16-20)23(27)28/h9-13,15-17,26H,2-8,14H2,1H3,(H,27,28)
InChIKeyGPSPPUUVIVHUMF-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.72
Rot. Bonds13

About 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110841392) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110841392
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(C=NNc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-2-3-4-5-6-7-8-14-29-22-13-12-18(15-21(22)24)17-25-26-20-11-9-10-19(16-20)23(27)28/h9-13,15-17,26H,2-8,14H2,1H3,(H,27,28)
InChIKeyGPSPPUUVIVHUMF-UHFFFAOYSA-N
XLogP6.72
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
CID 110505455
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841497
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841736
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 110841392) is 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid is CCCCCCCCCOc1ccc(C=NNc2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is GPSPPUUVIVHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-2-3-4-5-6-7-8-14-29-22-13-12-18(15-21(22)24)17-25-26-20-11-9-10-19(16-20)23(27)28/h9-13,15-17,26H,2-8,14H2,1H3,(H,27,28).
What are the key properties of 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 461.40 g/mol, XLogP of 6.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).