methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

C23H22N4O5 — CID 34062538

IUPACmethyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc(/C=C/C(=O)OC)cc3OC)nnc12
InChIInChI=1S/C23H22N4O5/c1-4-26-22(29)16-7-5-6-8-17(16)27-20(24-25-23(26)27)14-32-18-11-9-15(13-19(18)30-2)10-12-21(28)31-3/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyVKHZKWCVFOHKAC-ZRDIBKRKSA-N
MW434.45 g/mol
LogP2.84
Rot. Bonds7

About methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 34062538) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID34062538
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Namemethyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc(/C=C/C(=O)OC)cc3OC)nnc12
InChIInChI=1S/C23H22N4O5/c1-4-26-22(29)16-7-5-6-8-17(16)27-20(24-25-23(26)27)14-32-18-11-9-15(13-19(18)30-2)10-12-21(28)31-3/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyVKHZKWCVFOHKAC-ZRDIBKRKSA-N
XLogP2.84
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

1-[(3-acetylphenoxy)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 34061650
3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
CID 72545564
N-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-2-methyl-2-phenylpropanamide
CID 56539727
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881126
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
methyl (E)-3-[4-[(5-chlorothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30597416
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 34062538) is methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is CCn1c(=O)c2ccccc2n2c(COc3ccc(/C=C/C(=O)OC)cc3OC)nnc12.
What is the InChIKey of methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is VKHZKWCVFOHKAC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-4-26-22(29)16-7-5-6-8-17(16)27-20(24-25-23(26)27)14-32-18-11-9-15(13-19(18)30-2)10-12-21(28)31-3/h5-13H,4,14H2,1-3H3/b12-10+.
What are the key properties of methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 434.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 34062538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).