(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

C19H19IN2O6 — CID 126022726

IUPAC(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C(=O)N/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)ccc1I
InChIInChI=1S/C19H19IN2O6/c1-11(19(24)25)28-15-7-4-12(8-17(15)27-3)10-21-22-18(23)13-5-6-14(20)16(9-13)26-2/h4-11H,1-3H3,(H,22,23)(H,24,25)/b21-10+/t11-/m0/s1
InChIKeySKQWZDRPVCWIDC-JYQBEENSSA-N
MW498.27 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126022726) has the molecular formula C19H19IN2O6 and a molecular weight of 498.27 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126022726
Molecular FormulaC19H19IN2O6
Molecular Weight498.27 g/mol
Exact Mass498.03
IUPAC Name(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C(=O)N/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)ccc1I
InChIInChI=1S/C19H19IN2O6/c1-11(19(24)25)28-15-7-4-12(8-17(15)27-3)10-21-22-18(23)13-5-6-14(20)16(9-13)26-2/h4-11H,1-3H3,(H,22,23)(H,24,25)/b21-10+/t11-/m0/s1
InChIKeySKQWZDRPVCWIDC-JYQBEENSSA-N
XLogP2.92
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126022726) is (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(C(=O)N/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)ccc1I.
What is the InChIKey of (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is SKQWZDRPVCWIDC-JYQBEENSSA-N. The full InChI is InChI=1S/C19H19IN2O6/c1-11(19(24)25)28-15-7-4-12(8-17(15)27-3)10-21-22-18(23)13-5-6-14(20)16(9-13)26-2/h4-11H,1-3H3,(H,22,23)(H,24,25)/b21-10+/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 498.27 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126022726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).