2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one

C21H13ClF2N2O2 — CID 168551308

IUPAC2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C21H13ClF2N2O2/c22-13-6-8-19(28-11-12-5-7-14(23)10-17(12)24)16(9-13)20-25-18-4-2-1-3-15(18)21(27)26-20/h1-10H,11H2,(H,25,26,27)
InChIKeyXTUWNHUWTQOJLC-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.10
Rot. Bonds4

About 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one

2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 168551308) has the molecular formula C21H13ClF2N2O2 and a molecular weight of 398.80 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
PubChem CID168551308
Molecular FormulaC21H13ClF2N2O2
Molecular Weight398.80 g/mol
Exact Mass398.06
IUPAC Name2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C21H13ClF2N2O2/c22-13-6-8-19(28-11-12-5-7-14(23)10-17(12)24)16(9-13)20-25-18-4-2-1-3-15(18)21(27)26-20/h1-10H,11H2,(H,25,26,27)
InChIKeyXTUWNHUWTQOJLC-UHFFFAOYSA-N
XLogP5.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551891
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2-[2-[(4-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551636
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
CID 135532368
2-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-1H-benzimidazole
CID 168553877
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 137085110
2-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168554437
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-(4-fluoro-2-phenoxyphenyl)-3H-quinazolin-4-one
CID 168553410
2-[4-fluoro-2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552407

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one (CID 168551308) is 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)nc2ccccc12.
What is the InChIKey of 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is XTUWNHUWTQOJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O2/c22-13-6-8-19(28-11-12-5-7-14(23)10-17(12)24)16(9-13)20-25-18-4-2-1-3-15(18)21(27)26-20/h1-10H,11H2,(H,25,26,27).
What are the key properties of 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 398.80 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).