methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate

C27H23F3O4 — CID 58990590

IUPACmethyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1C(=O)CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21
InChIInChI=1S/C27H23F3O4/c1-33-26(32)15-24-23-11-10-22(14-20(23)7-12-25(24)31)34-16-17-3-2-4-19(13-17)18-5-8-21(9-6-18)27(28,29)30/h2-6,8-11,13-14,24H,7,12,15-16H2,1H3
InChIKeyRNMCOIUESFLJHE-UHFFFAOYSA-N
MW468.47 g/mol
LogP6.11
Rot. Bonds6

About methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate

methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate (PubChem CID 58990590) has the molecular formula C27H23F3O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
PubChem CID58990590
Molecular FormulaC27H23F3O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Namemethyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1C(=O)CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21
InChIInChI=1S/C27H23F3O4/c1-33-26(32)15-24-23-11-10-22(14-20(23)7-12-25(24)31)34-16-17-3-2-4-19(13-17)18-5-8-21(9-6-18)27(28,29)30/h2-6,8-11,13-14,24H,7,12,15-16H2,1H3
InChIKeyRNMCOIUESFLJHE-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate (CID 58990590) is methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate is COC(=O)CC1C(=O)CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.
What is the InChIKey of methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate?
The InChIKey is RNMCOIUESFLJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O4/c1-33-26(32)15-24-23-11-10-22(14-20(23)7-12-25(24)31)34-16-17-3-2-4-19(13-17)18-5-8-21(9-6-18)27(28,29)30/h2-6,8-11,13-14,24H,7,12,15-16H2,1H3.
What are the key properties of methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate?
methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate has a molecular weight of 468.47 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 58990590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).