3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one

C28H22ClFN2O3 — CID 23959783

IUPAC3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccc(F)cc1
InChIInChI=1S/C28H22ClFN2O3/c1-34-26-15-6-18(16-19(26)17-35-23-13-9-21(30)10-14-23)27-31-25-5-3-2-4-24(25)28(33)32(27)22-11-7-20(29)8-12-22/h2-16,27,31H,17H2,1H3
InChIKeyUTXMYEBMBZCRJG-UHFFFAOYSA-N
MW488.95 g/mol
LogP6.84
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one

3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 23959783) has the molecular formula C28H22ClFN2O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one
PubChem CID23959783
Molecular FormulaC28H22ClFN2O3
Molecular Weight488.95 g/mol
Exact Mass488.13
IUPAC Name3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccc(F)cc1
InChIInChI=1S/C28H22ClFN2O3/c1-34-26-15-6-18(16-19(26)17-35-23-13-9-21(30)10-14-23)27-31-25-5-3-2-4-24(25)28(33)32(27)22-11-7-20(29)8-12-22/h2-16,27,31H,17H2,1H3
InChIKeyUTXMYEBMBZCRJG-UHFFFAOYSA-N
XLogP6.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one (CID 23959783) is 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1COc1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is UTXMYEBMBZCRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O3/c1-34-26-15-6-18(16-19(26)17-35-23-13-9-21(30)10-14-23)27-31-25-5-3-2-4-24(25)28(33)32(27)22-11-7-20(29)8-12-22/h2-16,27,31H,17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one?
3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 488.95 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 23959783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).