4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C24H20I2N2O5 — CID 126008013

IUPAC4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C)ccc1C(=O)N/N=C\c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C24H20I2N2O5/c1-14-3-8-18(21(9-14)32-2)23(29)28-27-12-16-10-19(25)22(20(26)11-16)33-13-15-4-6-17(7-5-15)24(30)31/h3-12H,13H2,1-2H3,(H,28,29)(H,30,31)/b27-12-
InChIKeyPPLVHHKNWFTLRS-PPDIBHTLSA-N
MW670.24 g/mol
LogP5.25
Rot. Bonds8

About 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126008013) has the molecular formula C24H20I2N2O5 and a molecular weight of 670.24 g/mol. Its IUPAC name is 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126008013
Molecular FormulaC24H20I2N2O5
Molecular Weight670.24 g/mol
Exact Mass669.95
IUPAC Name4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C)ccc1C(=O)N/N=C\c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C24H20I2N2O5/c1-14-3-8-18(21(9-14)32-2)23(29)28-27-12-16-10-19(25)22(20(26)11-16)33-13-15-4-6-17(7-5-15)24(30)31/h3-12H,13H2,1-2H3,(H,28,29)(H,30,31)/b27-12-
InChIKeyPPLVHHKNWFTLRS-PPDIBHTLSA-N
XLogP5.25
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.24
LogP ≤ 55.25
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'}

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Related Compounds

N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 126057683
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470
N-[(Z)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126018460
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 137062879
N-[(E)-(3,5-diiodo-4-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657766
methyl 4-[[3-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5144507
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126001948

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126008013) is 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(C)ccc1C(=O)N/N=C\c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1.
What is the InChIKey of 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PPLVHHKNWFTLRS-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H20I2N2O5/c1-14-3-8-18(21(9-14)32-2)23(29)28-27-12-16-10-19(25)22(20(26)11-16)33-13-15-4-6-17(7-5-15)24(30)31/h3-12H,13H2,1-2H3,(H,28,29)(H,30,31)/b27-12-.
What are the key properties of 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 670.24 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126008013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).