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

C18H19IN2O4 — CID 26869696

IUPAC3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19IN2O4/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)
InChIKeyXPUARLPYQNYAAB-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.23
Rot. Bonds8

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

3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 26869696) has the molecular formula C18H19IN2O4 and a molecular weight of 454.26 g/mol. Its IUPAC name is 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID26869696
Molecular FormulaC18H19IN2O4
Molecular Weight454.26 g/mol
Exact Mass454.04
IUPAC Name3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCCCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19IN2O4/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)
InChIKeyXPUARLPYQNYAAB-UHFFFAOYSA-N
XLogP4.23
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 110507170
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841497
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 26869696) is 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid is CCCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is XPUARLPYQNYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O4/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).
What are the key properties of 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 454.26 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 26869696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).