ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate

C12H12FNO5 — CID 175399041

IUPACethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(F)=Cc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO5/c1-3-19-12(15)10(13)7-8-6-9(18-2)4-5-11(8)14(16)17/h4-7H,3H2,1-2H3
InChIKeyIZJQWLPWEOFJGN-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate

ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate (PubChem CID 175399041) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
PubChem CID175399041
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Nameethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(F)=Cc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO5/c1-3-19-12(15)10(13)7-8-6-9(18-2)4-5-11(8)14(16)17/h4-7H,3H2,1-2H3
InChIKeyIZJQWLPWEOFJGN-UHFFFAOYSA-N
XLogP2.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate (CID 175399041) is ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate is CCOC(=O)C(F)=Cc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
The InChIKey is IZJQWLPWEOFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-3-19-12(15)10(13)7-8-6-9(18-2)4-5-11(8)14(16)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate?
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate has a molecular weight of 269.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 175399041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).