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

C20H17ClN2O3 — CID 135744631

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C20H17ClN2O3/c1-12-7-8-14(11-16(12)21)9-10-18(24)26-13(2)19-22-17-6-4-3-5-15(17)20(25)23-19/h3-11,13H,1-2H3,(H,22,23,25)/b10-9+/t13-/m1/s1
InChIKeyLZDDWHSVKJCHQL-WTNCMQEWSA-N
MW368.82 g/mol
LogP4.20
Rot. Bonds4

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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate (PubChem CID 135744631) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
PubChem CID135744631
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C20H17ClN2O3/c1-12-7-8-14(11-16(12)21)9-10-18(24)26-13(2)19-22-17-6-4-3-5-15(17)20(25)23-19/h3-11,13H,1-2H3,(H,22,23,25)/b10-9+/t13-/m1/s1
InChIKeyLZDDWHSVKJCHQL-WTNCMQEWSA-N
XLogP4.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.20
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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956
[(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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321
[(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-(5-bromofuran-2-yl)prop-2-enoate
CID 135560630
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 135780448
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate (CID 135744631) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1Cl.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate?
The InChIKey is LZDDWHSVKJCHQL-WTNCMQEWSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-12-7-8-14(11-16(12)21)9-10-18(24)26-13(2)19-22-17-6-4-3-5-15(17)20(25)23-19/h3-11,13H,1-2H3,(H,22,23,25)/b10-9+/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 135744631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).