[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C20H18N2O3 — CID 135816779

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N2O3/c1-13-7-9-15(10-8-13)11-12-18(23)25-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-12,14H,1-2H3,(H,21,22,24)/b12-11+/t14-/m0/s1
InChIKeyAJWCXRLCYDJSJL-GETOMWPZSA-N
MW334.38 g/mol
LogP3.55
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 135816779) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID135816779
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N2O3/c1-13-7-9-15(10-8-13)11-12-18(23)25-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-12,14H,1-2H3,(H,21,22,24)/b12-11+/t14-/m0/s1
InChIKeyAJWCXRLCYDJSJL-GETOMWPZSA-N
XLogP3.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 135720123
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
CID 135744631
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 135784485
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 135617933
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 135797192
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 135560630
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 135816779) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is AJWCXRLCYDJSJL-GETOMWPZSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-7-9-15(10-8-13)11-12-18(23)25-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-12,14H,1-2H3,(H,21,22,24)/b12-11+/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 135816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).