4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

C17H16IN3O5 — CID 6151354

IUPAC4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C17H16IN3O5/c1-25-14-7-10(6-13(18)16(14)26-9-15(19)22)8-20-21-12-4-2-11(3-5-12)17(23)24/h2-8,21H,9H2,1H3,(H2,19,22)(H,23,24)/b20-8-
InChIKeyQCUXUKZYOGTSHV-ZBKNUEDVSA-N
MW469.24 g/mol
LogP2.31
Rot. Bonds8

About 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 6151354) has the molecular formula C17H16IN3O5 and a molecular weight of 469.24 g/mol. Its IUPAC name is 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID6151354
Molecular FormulaC17H16IN3O5
Molecular Weight469.24 g/mol
Exact Mass469.01
IUPAC Name4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C17H16IN3O5/c1-25-14-7-10(6-13(18)16(14)26-9-15(19)22)8-20-21-12-4-2-11(3-5-12)17(23)24/h2-8,21H,9H2,1H3,(H2,19,22)(H,23,24)/b20-8-
InChIKeyQCUXUKZYOGTSHV-ZBKNUEDVSA-N
XLogP2.31
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.24
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318858
4-[(2Z)-2-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9013031
2-[2,6-dimethoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 8861765
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 6151354) is 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is COc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OCC(N)=O.
What is the InChIKey of 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is QCUXUKZYOGTSHV-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H16IN3O5/c1-25-14-7-10(6-13(18)16(14)26-9-15(19)22)8-20-21-12-4-2-11(3-5-12)17(23)24/h2-8,21H,9H2,1H3,(H2,19,22)(H,23,24)/b20-8-.
What are the key properties of 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 469.24 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).