(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide

C22H21N3O5 — CID 178071022

IUPAC(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)NOC1CCCCO1
InChIInChI=1S/C22H21N3O5/c26-16-10-7-15(8-11-16)21-23-20-14(4-3-5-17(20)22(28)24-21)9-12-18(27)25-30-19-6-1-2-13-29-19/h3-5,7-12,19,26H,1-2,6,13H2,(H,25,27)(H,23,24,28)/b12-9+
InChIKeyGLXFEYOIQLZGOQ-FMIVXFBMSA-N
MW407.43 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 178071022) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID178071022
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)NOC1CCCCO1
InChIInChI=1S/C22H21N3O5/c26-16-10-7-15(8-11-16)21-23-20-14(4-3-5-17(20)22(28)24-21)9-12-18(27)25-30-19-6-1-2-13-29-19/h3-5,7-12,19,26H,1-2,6,13H2,(H,25,27)(H,23,24,28)/b12-9+
InChIKeyGLXFEYOIQLZGOQ-FMIVXFBMSA-N
XLogP2.88
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 178071022) is (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)NOC1CCCCO1.
What is the InChIKey of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is GLXFEYOIQLZGOQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-16-10-7-15(8-11-16)21-23-20-14(4-3-5-17(20)22(28)24-21)9-12-18(27)25-30-19-6-1-2-13-29-19/h3-5,7-12,19,26H,1-2,6,13H2,(H,25,27)(H,23,24,28)/b12-9+.
What are the key properties of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 407.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 178071022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).