[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

C26H24BrN3O6 — CID 6029637

IUPAC[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2OC)cc1
InChIInChI=1S/C26H24BrN3O6/c1-3-14-35-21-11-5-18(6-12-21)26(33)36-22-13-4-17(15-23(22)34-2)16-28-30-25(32)24(31)29-20-9-7-19(27)8-10-20/h4-13,15-16H,3,14H2,1-2H3,(H,29,31)(H,30,32)/b28-16-
InChIKeyPWDUYWWGZJKOHO-NTFVMDSBSA-N
MW554.40 g/mol
LogP4.55
Rot. Bonds9

About [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (PubChem CID 6029637) has the molecular formula C26H24BrN3O6 and a molecular weight of 554.40 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
PubChem CID6029637
Molecular FormulaC26H24BrN3O6
Molecular Weight554.40 g/mol
Exact Mass553.08
IUPAC Name[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2OC)cc1
InChIInChI=1S/C26H24BrN3O6/c1-3-14-35-21-11-5-18(6-12-21)26(33)36-22-13-4-17(15-23(22)34-2)16-28-30-25(32)24(31)29-20-9-7-19(27)8-10-20/h4-13,15-16H,3,14H2,1-2H3,(H,29,31)(H,30,32)/b28-16-
InChIKeyPWDUYWWGZJKOHO-NTFVMDSBSA-N
XLogP4.55
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate with MolForge

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Related Compounds

[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6186263
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126170955
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6034808
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
N-(4-ethylphenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989089
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (CID 6029637) is [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The InChIKey is PWDUYWWGZJKOHO-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H24BrN3O6/c1-3-14-35-21-11-5-18(6-12-21)26(33)36-22-13-4-17(15-23(22)34-2)16-28-30-25(32)24(31)29-20-9-7-19(27)8-10-20/h4-13,15-16H,3,14H2,1-2H3,(H,29,31)(H,30,32)/b28-16-.
What are the key properties of [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate has a molecular weight of 554.40 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is sourced from PubChem (CID 6029637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).