[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C27H19N3O4 — CID 135711628

IUPAC[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C27H19N3O4/c1-33-21-11-6-18(7-12-21)10-15-25(31)34-22-13-8-19(9-14-22)16-20(17-28)26-29-24-5-3-2-4-23(24)27(32)30-26/h2-16H,1H3,(H,29,30,32)/b15-10+,20-16+
InChIKeyQEUIAWMLWQZSTA-XRSREISPSA-N
MW449.47 g/mol
LogP4.61
Rot. Bonds6

About [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 135711628) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID135711628
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C27H19N3O4/c1-33-21-11-6-18(7-12-21)10-15-25(31)34-22-13-8-19(9-14-22)16-20(17-28)26-29-24-5-3-2-4-23(24)27(32)30-26/h2-16H,1H3,(H,29,30,32)/b15-10+,20-16+
InChIKeyQEUIAWMLWQZSTA-XRSREISPSA-N
XLogP4.61
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135602702
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 135711628) is [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QEUIAWMLWQZSTA-XRSREISPSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-33-21-11-6-18(7-12-21)10-15-25(31)34-22-13-8-19(9-14-22)16-20(17-28)26-29-24-5-3-2-4-23(24)27(32)30-26/h2-16H,1H3,(H,29,30,32)/b15-10+,20-16+.
What are the key properties of [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 449.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 135711628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).