methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C31H23F5N2O2 — CID 142891408

IUPACmethyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccccc3)c(C)c2F)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H23F5N2O2/c1-18-22(19-8-4-3-5-9-19)14-15-24(28(18)33)30-37-29-23(12-7-13-25(29)32)26(17-27(39)40-2)38(30)21-11-6-10-20(16-21)31(34,35)36/h3-16,26H,17H2,1-2H3
InChIKeyMFXCSGMXEJDMRZ-UHFFFAOYSA-N
MW550.53 g/mol
LogP8.16
Rot. Bonds5

About methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 142891408) has the molecular formula C31H23F5N2O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
PubChem CID142891408
Molecular FormulaC31H23F5N2O2
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Namemethyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccccc3)c(C)c2F)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H23F5N2O2/c1-18-22(19-8-4-3-5-9-19)14-15-24(28(18)33)30-37-29-23(12-7-13-25(29)32)26(17-27(39)40-2)38(30)21-11-6-10-20(16-21)31(34,35)36/h3-16,26H,17H2,1-2H3
InChIKeyMFXCSGMXEJDMRZ-UHFFFAOYSA-N
XLogP8.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate with MolForge

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Related Compounds

2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 91423727
2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730639
2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
CID 87544211
methyl 2-[8-fluoro-2-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 91523442
methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58941056
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58730670
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate
CID 11983911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 142891408) is methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccccc3)c(C)c2F)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The InChIKey is MFXCSGMXEJDMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F5N2O2/c1-18-22(19-8-4-3-5-9-19)14-15-24(28(18)33)30-37-29-23(12-7-13-25(29)32)26(17-27(39)40-2)38(30)21-11-6-10-20(16-21)31(34,35)36/h3-16,26H,17H2,1-2H3.
What are the key properties of methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 550.53 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 142891408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).