4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid

C24H23N3O5 — CID 45466645

IUPAC4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23N3O5/c1-16-3-8-19(9-4-16)26-23(28)15-32-21-12-5-17(13-22(21)31-2)14-25-27-20-10-6-18(7-11-20)24(29)30/h3-14,27H,15H2,1-2H3,(H,26,28)(H,29,30)/b25-14+
InChIKeyJNVXKLRXCBOGIP-AFUMVMLFSA-N
MW433.46 g/mol
LogP4.17
Rot. Bonds9

About 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 45466645) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID45466645
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23N3O5/c1-16-3-8-19(9-4-16)26-23(28)15-32-21-12-5-17(13-22(21)31-2)14-25-27-20-10-6-18(7-11-20)24(29)30/h3-14,27H,15H2,1-2H3,(H,26,28)(H,29,30)/b25-14+
InChIKeyJNVXKLRXCBOGIP-AFUMVMLFSA-N
XLogP4.17
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110842433
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
CID 19617899
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
2-[4-[(benzylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110839716
2-[2-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126109798
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126019920
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 126015806
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 45466645) is 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid is COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is JNVXKLRXCBOGIP-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16-3-8-19(9-4-16)26-23(28)15-32-21-12-5-17(13-22(21)31-2)14-25-27-20-10-6-18(7-11-20)24(29)30/h3-14,27H,15H2,1-2H3,(H,26,28)(H,29,30)/b25-14+.
What are the key properties of 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 45466645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).