7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

C16H12F2N2O3 — CID 118498697

IUPAC7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(F)c(F)ccc3c2=O)cc1
InChIInChI=1S/C16H12F2N2O3/c1-23-10-4-2-9(3-5-10)8-20-15(21)11-6-7-12(17)13(18)14(11)19-16(20)22/h2-7H,8H2,1H3,(H,19,22)
InChIKeyMJTJRMPNLKWJGN-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.02
Rot. Bonds3

About 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (PubChem CID 118498697) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
PubChem CID118498697
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Name7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(F)c(F)ccc3c2=O)cc1
InChIInChI=1S/C16H12F2N2O3/c1-23-10-4-2-9(3-5-10)8-20-15(21)11-6-7-12(17)13(18)14(11)19-16(20)22/h2-7H,8H2,1H3,(H,19,22)
InChIKeyMJTJRMPNLKWJGN-UHFFFAOYSA-N
XLogP2.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (CID 118498697) is 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is COc1ccc(Cn2c(=O)[nH]c3c(F)c(F)ccc3c2=O)cc1.
What is the InChIKey of 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The InChIKey is MJTJRMPNLKWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c1-23-10-4-2-9(3-5-10)8-20-15(21)11-6-7-12(17)13(18)14(11)19-16(20)22/h2-7H,8H2,1H3,(H,19,22).
What are the key properties of 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione has a molecular weight of 318.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 118498697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).