(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one

C22H18F2N2O3 — CID 9006981

IUPAC(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1OC(F)F
InChIInChI=1S/C22H18F2N2O3/c1-28-18-12-11-14(13-19(18)29-22(23)24)20-25-17-10-6-5-9-16(17)21(27)26(20)15-7-3-2-4-8-15/h2-13,20,22,25H,1H3/t20-/m0/s1
InChIKeyAHIVEOGMJRNQBZ-FQEVSTJZSA-N
MW396.39 g/mol
LogP5.07
Rot. Bonds5

About (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one

(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 9006981) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID9006981
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1OC(F)F
InChIInChI=1S/C22H18F2N2O3/c1-28-18-12-11-14(13-19(18)29-22(23)24)20-25-17-10-6-5-9-16(17)21(27)26(20)15-7-3-2-4-8-15/h2-13,20,22,25H,1H3/t20-/m0/s1
InChIKeyAHIVEOGMJRNQBZ-FQEVSTJZSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile
CID 9007360
(2S)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1009267
2-(3,4-dimethoxyphenyl)-3-oxido-1,2-dihydroquinazolin-4-one
CID 3415932
(2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006434
2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3791606
2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3159958
(2R)-3-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 7027466
(2S)-3-cyclopropyl-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 31521568
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008382
2-[2-ethoxy-4-(4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl)phenoxy]-N,N-dimethylpropanamide
CID 46802844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one (CID 9006981) is (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one is COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1OC(F)F.
What is the InChIKey of (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is AHIVEOGMJRNQBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-28-18-12-11-14(13-19(18)29-22(23)24)20-25-17-10-6-5-9-16(17)21(27)26(20)15-7-3-2-4-8-15/h2-13,20,22,25H,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one?
(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 396.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9006981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).