[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C23H24N2O5 — CID 135617933

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C
InChIInChI=1S/C23H24N2O5/c1-14(2)29-19-11-9-16(13-20(19)28-4)10-12-21(26)30-15(3)22-24-18-8-6-5-7-17(18)23(27)25-22/h5-15H,1-4H3,(H,24,25,27)/b12-10+/t15-/m1/s1
InChIKeyIGYNATARDWLFFL-HBIYDYFMSA-N
MW408.45 g/mol
LogP4.04
Rot. Bonds7

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 135617933) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID135617933
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C
InChIInChI=1S/C23H24N2O5/c1-14(2)29-19-11-9-16(13-20(19)28-4)10-12-21(26)30-15(3)22-24-18-8-6-5-7-17(18)23(27)25-22/h5-15H,1-4H3,(H,24,25,27)/b12-10+/t15-/m1/s1
InChIKeyIGYNATARDWLFFL-HBIYDYFMSA-N
XLogP4.04
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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
[(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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
CID 135744631
[(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
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 135560630
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849360
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849359
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 135617933) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is IGYNATARDWLFFL-HBIYDYFMSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)29-19-11-9-16(13-20(19)28-4)10-12-21(26)30-15(3)22-24-18-8-6-5-7-17(18)23(27)25-22/h5-15H,1-4H3,(H,24,25,27)/b12-10+/t15-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 135617933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).