2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one

C29H25FN2O3 — CID 3791606

IUPAC2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C29H25FN2O3/c1-2-34-27-18-21(14-17-26(27)35-19-20-12-15-22(30)16-13-20)28-31-25-11-7-6-10-24(25)29(33)32(28)23-8-4-3-5-9-23/h3-18,28,31H,2,19H2,1H3
InChIKeyTUNTUDYJZJWAOV-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.57
Rot. Bonds7

About 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one

2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 3791606) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID3791606
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C29H25FN2O3/c1-2-34-27-18-21(14-17-26(27)35-19-20-12-15-22(30)16-13-20)28-31-25-11-7-6-10-24(25)29(33)32(28)23-8-4-3-5-9-23/h3-18,28,31H,2,19H2,1H3
InChIKeyTUNTUDYJZJWAOV-UHFFFAOYSA-N
XLogP6.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one (CID 3791606) is 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one is CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is TUNTUDYJZJWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-2-34-27-18-21(14-17-26(27)35-19-20-12-15-22(30)16-13-20)28-31-25-11-7-6-10-24(25)29(33)32(28)23-8-4-3-5-9-23/h3-18,28,31H,2,19H2,1H3.
What are the key properties of 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 468.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3791606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).