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

C18H17IN2O4 — CID 3559051

IUPAC3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC=CCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H17IN2O4/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/h3-6,8-11,21H,1,7H2,2H3,(H,22,23)
InChIKeyMFLYDQCONWBNRD-UHFFFAOYSA-N
MW452.25 g/mol
LogP4.01
Rot. Bonds8

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

3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 3559051) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID3559051
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC=CCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H17IN2O4/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/h3-6,8-11,21H,1,7H2,2H3,(H,22,23)
InChIKeyMFLYDQCONWBNRD-UHFFFAOYSA-N
XLogP4.01
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 54.01
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': 'isolated_alkene', '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
3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4273432
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618
3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
3-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841501

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 3559051) is 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid is C=CCOc1c(I)cc(C=NNc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is MFLYDQCONWBNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O4/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/h3-6,8-11,21H,1,7H2,2H3,(H,22,23).
What are the key properties of 3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 452.25 g/mol, XLogP of 4.01, 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-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3559051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).