[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate

C18H15FO5 — CID 36827938

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H15FO5/c1-22-16-11-12(4-10-17(20)23-2)3-9-15(16)24-18(21)13-5-7-14(19)8-6-13/h3-11H,1-2H3/b10-4+
InChIKeyAKFGRJCUIXSZNN-ONNFQVAWSA-N
MW330.31 g/mol
LogP3.24
Rot. Bonds5

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate (PubChem CID 36827938) has the molecular formula C18H15FO5 and a molecular weight of 330.31 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
PubChem CID36827938
Molecular FormulaC18H15FO5
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C18H15FO5/c1-22-16-11-12(4-10-17(20)23-2)3-9-15(16)24-18(21)13-5-7-14(19)8-6-13/h3-11H,1-2H3/b10-4+
InChIKeyAKFGRJCUIXSZNN-ONNFQVAWSA-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-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
CID 36832071
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 36831722
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 55595695
[4-[(Z)-(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 6297666
[4-[(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 5195139

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate (CID 36827938) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The InChIKey is AKFGRJCUIXSZNN-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H15FO5/c1-22-16-11-12(4-10-17(20)23-2)3-9-15(16)24-18(21)13-5-7-14(19)8-6-13/h3-11H,1-2H3/b10-4+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate 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 [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 36827938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).