[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate

C26H19BrN6O3 — CID 172919975

IUPAC[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate
SMILESCn1nnnc1/C(=N\OCc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1)c1ccccc1
InChIInChI=1S/C26H19BrN6O3/c1-33-25(29-31-32-33)24(17-6-3-2-4-7-17)30-35-16-21-15-12-18-8-5-9-22(23(18)28-21)36-26(34)19-10-13-20(27)14-11-19/h2-15H,16H2,1H3/b30-24-
InChIKeyPBCIOPQZUHOYSZ-KRUMMXJUSA-N
MW543.38 g/mol
LogP4.71
Rot. Bonds7

About [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate

[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate (PubChem CID 172919975) has the molecular formula C26H19BrN6O3 and a molecular weight of 543.38 g/mol. Its IUPAC name is [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate
PubChem CID172919975
Molecular FormulaC26H19BrN6O3
Molecular Weight543.38 g/mol
Exact Mass542.07
IUPAC Name[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate
SMILESCn1nnnc1/C(=N\OCc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1)c1ccccc1
InChIInChI=1S/C26H19BrN6O3/c1-33-25(29-31-32-33)24(17-6-3-2-4-7-17)30-35-16-21-15-12-18-8-5-9-22(23(18)28-21)36-26(34)19-10-13-20(27)14-11-19/h2-15H,16H2,1H3/b30-24-
InChIKeyPBCIOPQZUHOYSZ-KRUMMXJUSA-N
XLogP4.71
TPSA104.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate?
The IUPAC name of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate (CID 172919975) is [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate.
What is the SMILES notation for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate?
The canonical SMILES for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate is Cn1nnnc1/C(=N\OCc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1)c1ccccc1.
What is the InChIKey of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate?
The InChIKey is PBCIOPQZUHOYSZ-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H19BrN6O3/c1-33-25(29-31-32-33)24(17-6-3-2-4-7-17)30-35-16-21-15-12-18-8-5-9-22(23(18)28-21)36-26(34)19-10-13-20(27)14-11-19/h2-15H,16H2,1H3/b30-24-.
What are the key properties of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate?
[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate has a molecular weight of 543.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] 4-bromobenzoate is sourced from PubChem (CID 172919975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).