(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide

C21H21N3O5 — CID 178071021

IUPAC(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
SMILESCC(CO)(CO)NC(=O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12
InChIInChI=1S/C21H21N3O5/c1-21(11-25,12-26)24-17(28)10-7-13-3-2-4-16-18(13)22-19(23-20(16)29)14-5-8-15(27)9-6-14/h2-10,25-27H,11-12H2,1H3,(H,24,28)(H,22,23,29)/b10-7+
InChIKeyWUBBIGXYPZPGLM-JXMROGBWSA-N
MW395.42 g/mol
LogP1.17
Rot. Bonds6

About (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide

(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide (PubChem CID 178071021) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
PubChem CID178071021
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
SMILESCC(CO)(CO)NC(=O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12
InChIInChI=1S/C21H21N3O5/c1-21(11-25,12-26)24-17(28)10-7-13-3-2-4-16-18(13)22-19(23-20(16)29)14-5-8-15(27)9-6-14/h2-10,25-27H,11-12H2,1H3,(H,24,28)(H,22,23,29)/b10-7+
InChIKeyWUBBIGXYPZPGLM-JXMROGBWSA-N
XLogP1.17
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4(3H)-Quinazolinone, 2-(2-hydroxyphenyl)-
CID 135458774
2-(4'-Hydroxyphenyl)quinazolin-4(3H)-one (2)
CID 135405744
2-(4-Methoxy-phenyl)-8-methyl-3H-quinazolin-4-one
CID 135407310
2-(4-Hydroxy-phenyl)-8-methyl-3H-quinazolin-4-one
CID 135471354
2-(3-hydroxyphenyl)quinazolin-4(3H)-one
CID 135567246
4(1h)-Quinazolinone,8-hydroxy-2-(4-hydroxyphenyl)-
CID 135513650
2-(4-hydroxybenzyl)quinazolin-4(3H)-one
CID 136026468
2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
CID 155526737
2-(4-hydroxy-3,5-dimethylphenyl)-3H-quinazolin-4-one
CID 142746798
sodium [4-(4-oxo-3H-quinazolin-2-yl)phenyl] sulfate
CID 136218675
2-(4-Hydroxy-3,5-dimethylphenyl)-3-methylquinazolin-4-one
CID 155525696
6-fluoro-2-(4-hydroxy-3,5-dimethylphenyl)-3H-quinazolin-4-one
CID 155527059

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide (CID 178071021) is (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide is CC(CO)(CO)NC(=O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12.
What is the InChIKey of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The InChIKey is WUBBIGXYPZPGLM-JXMROGBWSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-21(11-25,12-26)24-17(28)10-7-13-3-2-4-16-18(13)22-19(23-20(16)29)14-5-8-15(27)9-6-14/h2-10,25-27H,11-12H2,1H3,(H,24,28)(H,22,23,29)/b10-7+.
What are the key properties of (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
(E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide has a molecular weight of 395.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide is sourced from PubChem (CID 178071021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).