2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one

C23H16N2O4 — CID 5346559

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1
InChIInChI=1S/C23H16N2O4/c26-17-5-3-4-16(13-17)25-22(24-19-7-2-1-6-18(19)23(25)27)11-9-15-8-10-20-21(12-15)29-14-28-20/h1-13,26H,14H2/b11-9+
InChIKeyYXZBNHDVRXRUBE-PKNBQFBNSA-N
MW384.39 g/mol
LogP3.99
Rot. Bonds3

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one (PubChem CID 5346559) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one
PubChem CID5346559
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1
InChIInChI=1S/C23H16N2O4/c26-17-5-3-4-16(13-17)25-22(24-19-7-2-1-6-18(19)23(25)27)11-9-15-8-10-20-21(12-15)29-14-28-20/h1-13,26H,14H2/b11-9+
InChIKeyYXZBNHDVRXRUBE-PKNBQFBNSA-N
XLogP3.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 135464616
2-(Benzo[d][1,3]dioxol-5-yl)quinazolin-4(1H)-one
CID 135448518
Quinazolin-4(3H)-one, 2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)-
CID 135419118
Cambridge id 6993229
CID 5735462
N-(1,3-benzodioxol-5-yl)-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide
CID 135415519
N-(2H-1,3-Benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-YL)methyl]pentanamide
CID 135417675
1-Benzo[1,3]dioxol-5-ylmethyl-1-(4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-3-phenyl-urea
CID 135417681
(2E)-2-[(2Z)-2-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-3-(3-methoxyphenyl)-1H-quinazolin-4-one
CID 135439016
(E)-2-(4-hydroxy-3-methoxystyryl)-3-(3-hydroxyphenyl)quinazolin-4(3H)-one
CID 135549687
3-(1,3-Benzodioxol-5-ylmethyl)-4(3H)-quinazolinone
CID 6459330
3-(1,3-Benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one
CID 118722444
6-(3-methoxyphenyl)-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 135511101

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one (CID 5346559) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one?
The InChIKey is YXZBNHDVRXRUBE-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-17-5-3-4-16(13-17)25-22(24-19-7-2-1-6-18(19)23(25)27)11-9-15-8-10-20-21(12-15)29-14-28-20/h1-13,26H,14H2/b11-9+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one has a molecular weight of 384.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5346559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).