methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate

C29H24F3NO5 — CID 22558972

IUPACmethyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC(C)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H24F3NO5/c1-18(20-10-12-24(13-11-20)29(30,31)32)38-28-25(23-9-8-21-5-3-4-6-22(21)17-23)15-19(7-14-27(34)37-2)16-26(28)33(35)36/h3-6,8-13,15-18H,7,14H2,1-2H3
InChIKeyRICLCJDMDSVGPU-UHFFFAOYSA-N
MW523.51 g/mol
LogP7.68
Rot. Bonds8

About methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate

methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate (PubChem CID 22558972) has the molecular formula C29H24F3NO5 and a molecular weight of 523.51 g/mol. Its IUPAC name is methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
PubChem CID22558972
Molecular FormulaC29H24F3NO5
Molecular Weight523.51 g/mol
Exact Mass523.16
IUPAC Namemethyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC(C)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H24F3NO5/c1-18(20-10-12-24(13-11-20)29(30,31)32)38-28-25(23-9-8-21-5-3-4-6-22(21)17-23)15-19(7-14-27(34)37-2)16-26(28)33(35)36/h3-6,8-13,15-18H,7,14H2,1-2H3
InChIKeyRICLCJDMDSVGPU-UHFFFAOYSA-N
XLogP7.68
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate (CID 22558972) is methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC(C)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The InChIKey is RICLCJDMDSVGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO5/c1-18(20-10-12-24(13-11-20)29(30,31)32)38-28-25(23-9-8-21-5-3-4-6-22(21)17-23)15-19(7-14-27(34)37-2)16-26(28)33(35)36/h3-6,8-13,15-18H,7,14H2,1-2H3.
What are the key properties of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate has a molecular weight of 523.51 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22558972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).