3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one

C19H16N2O3 — CID 2961330

IUPAC3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
SMILESCOc1ccccc1OCC#CCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H16N2O3/c1-23-17-10-4-5-11-18(17)24-13-7-6-12-21-14-20-16-9-3-2-8-15(16)19(21)22/h2-5,8-11,14H,12-13H2,1H3
InChIKeyZRQYQUPZRVPAES-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.49
Rot. Bonds4

About 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one

3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one (PubChem CID 2961330) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
PubChem CID2961330
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
SMILESCOc1ccccc1OCC#CCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H16N2O3/c1-23-17-10-4-5-11-18(17)24-13-7-6-12-21-14-20-16-9-3-2-8-15(16)19(21)22/h2-5,8-11,14H,12-13H2,1H3
InChIKeyZRQYQUPZRVPAES-UHFFFAOYSA-N
XLogP2.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90575511
3-prop-2-ynylquinazolin-4-one
CID 603496
3-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2216206
3-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 17483318
3-(2-methoxyphenyl)quinazolin-4-one
CID 823516
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-propylquinazolin-4-one
CID 529124
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 56745247
5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 175898338
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995429

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one?
The IUPAC name of 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one (CID 2961330) is 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one is COc1ccccc1OCC#CCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one?
The InChIKey is ZRQYQUPZRVPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-23-17-10-4-5-11-18(17)24-13-7-6-12-21-14-20-16-9-3-2-8-15(16)19(21)22/h2-5,8-11,14H,12-13H2,1H3.
What are the key properties of 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one?
3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one has a molecular weight of 320.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one is sourced from PubChem (CID 2961330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).