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

C19H15ClN2O3 — CID 135582956

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15ClN2O3/c1-12(18-21-16-8-3-2-7-15(16)19(24)22-18)25-17(23)10-9-13-5-4-6-14(20)11-13/h2-12H,1H3,(H,21,22,24)/b10-9+/t12-/m0/s1
InChIKeyLPVRPTZDVCIOJE-VMPCVLLUSA-N
MW354.79 g/mol
LogP3.89
Rot. Bonds4

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 135582956) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID135582956
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15ClN2O3/c1-12(18-21-16-8-3-2-7-15(16)19(24)22-18)25-17(23)10-9-13-5-4-6-14(20)11-13/h2-12H,1H3,(H,21,22,24)/b10-9+/t12-/m0/s1
InChIKeyLPVRPTZDVCIOJE-VMPCVLLUSA-N
XLogP3.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.89
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-(3-chloro-4-methylphenyl)prop-2-enoate
CID 135744631
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 135816779
[(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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 135617933
[(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-thiophen-2-ylprop-2-enoate
CID 135797192
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321
[(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] 3,3-dicyclopropylprop-2-enoate
CID 136680676
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 136755689
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 135582956) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is LPVRPTZDVCIOJE-VMPCVLLUSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12(18-21-16-8-3-2-7-15(16)19(24)22-18)25-17(23)10-9-13-5-4-6-14(20)11-13/h2-12H,1H3,(H,21,22,24)/b10-9+/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 354.79 g/mol, XLogP of 3.89, 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-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 135582956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).