1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid

C28H25Br2N3O6 — CID 87547401

IUPAC1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid
SMILESO=C(N/N=C/c1cc(Br)c(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25Br2N3O6/c29-23-13-18(14-24(30)26(23)38-17-25(34)33-11-9-19(10-12-33)28(36)37)16-31-32-27(35)20-5-4-8-22(15-20)39-21-6-2-1-3-7-21/h1-8,13-16,19H,9-12,17H2,(H,32,35)(H,36,37)/b31-16+
InChIKeyORBWRPAGWXVWCN-WCMJOSRZSA-N
MW659.33 g/mol
LogP5.47
Rot. Bonds9

About 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid

1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid (PubChem CID 87547401) has the molecular formula C28H25Br2N3O6 and a molecular weight of 659.33 g/mol. Its IUPAC name is 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid
PubChem CID87547401
Molecular FormulaC28H25Br2N3O6
Molecular Weight659.33 g/mol
Exact Mass657.01
IUPAC Name1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid
SMILESO=C(N/N=C/c1cc(Br)c(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25Br2N3O6/c29-23-13-18(14-24(30)26(23)38-17-25(34)33-11-9-19(10-12-33)28(36)37)16-31-32-27(35)20-5-4-8-22(15-20)39-21-6-2-1-3-7-21/h1-8,13-16,19H,9-12,17H2,(H,32,35)(H,36,37)/b31-16+
InChIKeyORBWRPAGWXVWCN-WCMJOSRZSA-N
XLogP5.47
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.33
LogP ≤ 55.47
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid (CID 87547401) is 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid is O=C(N/N=C/c1cc(Br)c(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The InChIKey is ORBWRPAGWXVWCN-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H25Br2N3O6/c29-23-13-18(14-24(30)26(23)38-17-25(34)33-11-9-19(10-12-33)28(36)37)16-31-32-27(35)20-5-4-8-22(15-20)39-21-6-2-1-3-7-21/h1-8,13-16,19H,9-12,17H2,(H,32,35)(H,36,37)/b31-16+.
What are the key properties of 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid?
1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid has a molecular weight of 659.33 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dibromo-4-[(E)-[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87547401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).