2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one

C18H14F2N2O3 — CID 135681157

IUPAC2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O3/c1-24-15-10-11(6-8-14(15)25-18(19)20)7-9-16-21-13-5-3-2-4-12(13)17(23)22-16/h2-10,18H,1H3,(H,21,22,23)/b9-7+
InChIKeyIOPIJYVPQPNRAM-VQHVLOKHSA-N
MW344.32 g/mol
LogP3.70
Rot. Bonds5

About 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one

2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135681157) has the molecular formula C18H14F2N2O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one
PubChem CID135681157
Molecular FormulaC18H14F2N2O3
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O3/c1-24-15-10-11(6-8-14(15)25-18(19)20)7-9-16-21-13-5-3-2-4-12(13)17(23)22-16/h2-10,18H,1H3,(H,21,22,23)/b9-7+
InChIKeyIOPIJYVPQPNRAM-VQHVLOKHSA-N
XLogP3.70
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one (CID 135681157) is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one?
The InChIKey is IOPIJYVPQPNRAM-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H14F2N2O3/c1-24-15-10-11(6-8-14(15)25-18(19)20)7-9-16-21-13-5-3-2-4-12(13)17(23)22-16/h2-10,18H,1H3,(H,21,22,23)/b9-7+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 344.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).