(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide

C25H21BrN4O4 — CID 11081912

IUPAC(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNCc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C25H21BrN4O4/c1-34-22-13-16(7-11-21(22)31)8-12-24(32)29-27-15-23-28-20-10-9-17(26)14-19(20)25(33)30(23)18-5-3-2-4-6-18/h2-14,27,31H,15H2,1H3,(H,29,32)/b12-8+
InChIKeyFYROQLSTZDIJHV-XYOKQWHBSA-N
MW521.37 g/mol
LogP3.70
Rot. Bonds7

About (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide

(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide (PubChem CID 11081912) has the molecular formula C25H21BrN4O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide
PubChem CID11081912
Molecular FormulaC25H21BrN4O4
Molecular Weight521.37 g/mol
Exact Mass520.07
IUPAC Name(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NNCc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C25H21BrN4O4/c1-34-22-13-16(7-11-21(22)31)8-12-24(32)29-27-15-23-28-20-10-9-17(26)14-19(20)25(33)30(23)18-5-3-2-4-6-18/h2-14,27,31H,15H2,1H3,(H,29,32)/b12-8+
InChIKeyFYROQLSTZDIJHV-XYOKQWHBSA-N
XLogP3.70
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide (CID 11081912) is (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide is COc1cc(/C=C/C(=O)NNCc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O.
What is the InChIKey of (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide?
The InChIKey is FYROQLSTZDIJHV-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H21BrN4O4/c1-34-22-13-16(7-11-21(22)31)8-12-24(32)29-27-15-23-28-20-10-9-17(26)14-19(20)25(33)30(23)18-5-3-2-4-6-18/h2-14,27,31H,15H2,1H3,(H,29,32)/b12-8+.
What are the key properties of (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide?
(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide has a molecular weight of 521.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 11081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).