methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate

C34H32F2N2O3 — CID 58730670

IUPACmethyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C34H32F2N2O3/c1-34(2,3)24-15-18-30(40-4)29(19-24)38-28(20-31(39)41-5)26-7-6-8-27(36)32(26)37-33(38)23-11-9-21(10-12-23)22-13-16-25(35)17-14-22/h6-19,28H,20H2,1-5H3
InChIKeyHSXBXOFJJFROJN-UHFFFAOYSA-N
MW554.64 g/mol
LogP8.14
Rot. Bonds6

About methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate

methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 58730670) has the molecular formula C34H32F2N2O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
PubChem CID58730670
Molecular FormulaC34H32F2N2O3
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Namemethyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C34H32F2N2O3/c1-34(2,3)24-15-18-30(40-4)29(19-24)38-28(20-31(39)41-5)26-7-6-8-27(36)32(26)37-33(38)23-11-9-21(10-12-23)22-13-16-25(35)17-14-22/h6-19,28H,20H2,1-5H3
InChIKeyHSXBXOFJJFROJN-UHFFFAOYSA-N
XLogP8.14
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate with MolForge

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Related Compounds

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-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58941065
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
CID 58824046
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
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 142891408
2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate
CID 159406241
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
CID 175827916
CID 175827916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 58730670) is methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate?
The InChIKey is HSXBXOFJJFROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N2O3/c1-34(2,3)24-15-18-30(40-4)29(19-24)38-28(20-31(39)41-5)26-7-6-8-27(36)32(26)37-33(38)23-11-9-21(10-12-23)22-13-16-25(35)17-14-22/h6-19,28H,20H2,1-5H3.
What are the key properties of methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate?
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 554.64 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 58730670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).