methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate

C28H24FNO5 — CID 22559260

IUPACmethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C28H24FNO5/c1-34-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(17-19)30(32)33)35-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15H2,1H3
InChIKeyPGBQVEWHAYVPBW-UHFFFAOYSA-N
MW473.50 g/mol
LogP6.28
Rot. Bonds9

About methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate

methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate (PubChem CID 22559260) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
PubChem CID22559260
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C28H24FNO5/c1-34-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(17-19)30(32)33)35-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15H2,1H3
InChIKeyPGBQVEWHAYVPBW-UHFFFAOYSA-N
XLogP6.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.28
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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Related Compounds

CID 162668264
CID 162668264
CID 164875
CID 164875
CID 164876
CID 164876
CID 44326758
CID 44326758
CID 2799421
CID 2799421
CID 121614
CID 121614
CID 22504092
CID 22504092
CID 22558607
CID 22558607
CID 22558897
CID 22558897
CID 22558960
CID 22558960
CID 22558972
CID 22558972
CID 22558991
CID 22558991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate (CID 22559260) is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The InChIKey is PGBQVEWHAYVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO5/c1-34-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(17-19)30(32)33)35-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15H2,1H3.
What are the key properties of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate has a molecular weight of 473.50 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate is sourced from PubChem (CID 22559260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).