2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid

C23H22N2O5 — CID 110841233

IUPAC2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(C=NNc2ccccc2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-28-20-12-17(14-24-25-19-11-7-6-10-18(19)23(26)27)13-21(29-2)22(20)30-15-16-8-4-3-5-9-16/h3-14,25H,15H2,1-2H3,(H,26,27)
InChIKeyQMLIQORCDUZZNL-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.43
Rot. Bonds9

About 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid

2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110841233) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110841233
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(C=NNc2ccccc2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-28-20-12-17(14-24-25-19-11-7-6-10-18(19)23(26)27)13-21(29-2)22(20)30-15-16-8-4-3-5-9-16/h3-14,25H,15H2,1-2H3,(H,26,27)
InChIKeyQMLIQORCDUZZNL-UHFFFAOYSA-N
XLogP4.43
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
2-amino-N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512033
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 9396743
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]pentanamide
CID 110506799
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
2-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339797
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 9392431
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185
2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 19578665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 110841233) is 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid is COc1cc(C=NNc2ccccc2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is QMLIQORCDUZZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-20-12-17(14-24-25-19-11-7-6-10-18(19)23(26)27)13-21(29-2)22(20)30-15-16-8-4-3-5-9-16/h3-14,25H,15H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).