(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C20H16BrN3O2 — CID 136781684

IUPAC(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)cc1Br
InChIInChI=1S/C20H16BrN3O2/c1-2-9-26-18-8-7-13(11-16(18)21)10-14(12-22)19-23-17-6-4-3-5-15(17)20(25)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,24,25)/b14-10-
InChIKeyYAISVQAMHZCZRD-UVTDQMKNSA-N
MW410.27 g/mol
LogP4.54
Rot. Bonds5

About (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 136781684) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID136781684
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)cc1Br
InChIInChI=1S/C20H16BrN3O2/c1-2-9-26-18-8-7-13(11-16(18)21)10-14(12-22)19-23-17-6-4-3-5-15(17)20(25)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,24,25)/b14-10-
InChIKeyYAISVQAMHZCZRD-UVTDQMKNSA-N
XLogP4.54
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
(Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136781560
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602741
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 136781684) is (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CCCOc1ccc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is YAISVQAMHZCZRD-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-2-9-26-18-8-7-13(11-16(18)21)10-14(12-22)19-23-17-6-4-3-5-15(17)20(25)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,24,25)/b14-10-.
What are the key properties of (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 410.27 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136781684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).