(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

C20H16FNO5 — CID 72685770

IUPAC(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3cc(F)ccc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C20H16FNO5/c1-12(13-3-4-15-10-17(26-2)7-5-14(15)9-13)20(23)27-19-11-16(21)6-8-18(19)22(24)25/h3-12H,1-2H3
InChIKeyNGSOMTNBNMEGTK-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.60
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 72685770) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID72685770
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3cc(F)ccc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C20H16FNO5/c1-12(13-3-4-15-10-17(26-2)7-5-14(15)9-13)20(23)27-19-11-16(21)6-8-18(19)22(24)25/h3-12H,1-2H3
InChIKeyNGSOMTNBNMEGTK-UHFFFAOYSA-N
XLogP4.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.60
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
N-(4-fluoro-3-nitrophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 72684236
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
2-(5-fluoro-2-nitrophenoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570004
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate (CID 72685770) is (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)Oc3cc(F)ccc3[N+](=O)[O-])ccc2c1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is NGSOMTNBNMEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5/c1-12(13-3-4-15-10-17(26-2)7-5-14(15)9-13)20(23)27-19-11-16(21)6-8-18(19)22(24)25/h3-12H,1-2H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 369.35 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 72685770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).