ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

C29H27F4NO4 — CID 59368657

IUPACethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(C(=O)c2cccc(C(F)(F)F)c2)CCC3)cc1F
InChIInChI=1S/C29H27F4NO4/c1-2-37-26(35)14-13-20-12-11-19(16-24(20)30)18-38-25-10-4-6-21-8-5-15-34(27(21)25)28(36)22-7-3-9-23(17-22)29(31,32)33/h3-4,6-7,9-12,16-17H,2,5,8,13-15,18H2,1H3
InChIKeyKGPRZHRMMPHDNB-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.51
Rot. Bonds8

About ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (PubChem CID 59368657) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
PubChem CID59368657
Molecular FormulaC29H27F4NO4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Nameethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(C(=O)c2cccc(C(F)(F)F)c2)CCC3)cc1F
InChIInChI=1S/C29H27F4NO4/c1-2-37-26(35)14-13-20-12-11-19(16-24(20)30)18-38-25-10-4-6-21-8-5-15-34(27(21)25)28(36)22-7-3-9-23(17-22)29(31,32)33/h3-4,6-7,9-12,16-17H,2,5,8,13-15,18H2,1H3
InChIKeyKGPRZHRMMPHDNB-UHFFFAOYSA-N
XLogP6.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]-2-fluorophenyl]propanoate
CID 59368709
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
fluoro 3-[2-fluoro-4-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 143684220
ethyl 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368929
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240
ethyl 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
1-[8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]-2-methoxyethanone
CID 70883472
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89063110
3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
CID 89063038
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (CID 59368657) is ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(COc2cccc3c2N(C(=O)c2cccc(C(F)(F)F)c2)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The InChIKey is KGPRZHRMMPHDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO4/c1-2-37-26(35)14-13-20-12-11-19(16-24(20)30)18-38-25-10-4-6-21-8-5-15-34(27(21)25)28(36)22-7-3-9-23(17-22)29(31,32)33/h3-4,6-7,9-12,16-17H,2,5,8,13-15,18H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate has a molecular weight of 529.53 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 59368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).