methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate

C18H14FNO6 — CID 86890065

IUPACmethyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FNO6/c1-11-3-7-16(14(9-11)18(22)25-2)26-17(21)8-5-12-4-6-13(19)10-15(12)20(23)24/h3-10H,1-2H3/b8-5+
InChIKeyUMVLTWSETWNXJW-VMPITWQZSA-N
MW359.31 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate

methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate (PubChem CID 86890065) has the molecular formula C18H14FNO6 and a molecular weight of 359.31 g/mol. Its IUPAC name is methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate
PubChem CID86890065
Molecular FormulaC18H14FNO6
Molecular Weight359.31 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FNO6/c1-11-3-7-16(14(9-11)18(22)25-2)26-17(21)8-5-12-4-6-13(19)10-15(12)20(23)24/h3-10H,1-2H3/b8-5+
InChIKeyUMVLTWSETWNXJW-VMPITWQZSA-N
XLogP3.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55340550
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 85013648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate?
The IUPAC name of methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate (CID 86890065) is methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate?
The canonical SMILES for methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate is COC(=O)c1cc(C)ccc1OC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate?
The InChIKey is UMVLTWSETWNXJW-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14FNO6/c1-11-3-7-16(14(9-11)18(22)25-2)26-17(21)8-5-12-4-6-13(19)10-15(12)20(23)24/h3-10H,1-2H3/b8-5+.
What are the key properties of methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate?
methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate has a molecular weight of 359.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate is sourced from PubChem (CID 86890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).