methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate

C18H15FO5 — CID 26213210

IUPACmethyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H15FO5/c1-22-16-11-13(18(21)23-2)6-9-15(16)24-17(20)10-5-12-3-7-14(19)8-4-12/h3-11H,1-2H3/b10-5+
InChIKeyGOXGXKQXZXRYIR-BJMVGYQFSA-N
MW330.31 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate

methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate (PubChem CID 26213210) has the molecular formula C18H15FO5 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
PubChem CID26213210
Molecular FormulaC18H15FO5
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Namemethyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H15FO5/c1-22-16-11-13(18(21)23-2)6-9-15(16)24-17(20)10-5-12-3-7-14(19)8-4-12/h3-11H,1-2H3/b10-5+
InChIKeyGOXGXKQXZXRYIR-BJMVGYQFSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
methyl 4-[(E)-3-(furan-2-yl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 8840269
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 6243829
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate (CID 26213210) is methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate is COC(=O)c1ccc(OC(=O)/C=C/c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate?
The InChIKey is GOXGXKQXZXRYIR-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H15FO5/c1-22-16-11-13(18(21)23-2)6-9-15(16)24-17(20)10-5-12-3-7-14(19)8-4-12/h3-11H,1-2H3/b10-5+.
What are the key properties of methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate?
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate has a molecular weight of 330.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate is sourced from PubChem (CID 26213210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).