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

C28H22F3NO5 — CID 22559168

IUPACmethyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H22F3NO5/c1-36-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(15-19)32(34)35)37-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17H2,1H3
InChIKeyQOSGBEDUSYSJQK-UHFFFAOYSA-N
MW509.48 g/mol
LogP7.12
Rot. Bonds8

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

methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 22559168) has the molecular formula C28H22F3NO5 and a molecular weight of 509.48 g/mol. Its IUPAC name is methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID22559168
Molecular FormulaC28H22F3NO5
Molecular Weight509.48 g/mol
Exact Mass509.15
IUPAC Namemethyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H22F3NO5/c1-36-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(15-19)32(34)35)37-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17H2,1H3
InChIKeyQOSGBEDUSYSJQK-UHFFFAOYSA-N
XLogP7.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 57.12
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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 22559168) is methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is QOSGBEDUSYSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO5/c1-36-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(15-19)32(34)35)37-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17H2,1H3.
What are the key properties of methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 509.48 g/mol, XLogP of 7.12, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 22559168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).