[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C24H24FNO6 — CID 36831722

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H24FNO6/c1-30-21-15-16(4-10-22(27)31-2)3-9-20(21)32-24(29)18-11-13-26(14-12-18)23(28)17-5-7-19(25)8-6-17/h3-10,15,18H,11-14H2,1-2H3/b10-4+
InChIKeyVQBOHGLSUUTKJO-ONNFQVAWSA-N
MW441.46 g/mol
LogP3.48
Rot. Bonds6

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 36831722) has the molecular formula C24H24FNO6 and a molecular weight of 441.46 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID36831722
Molecular FormulaC24H24FNO6
Molecular Weight441.46 g/mol
Exact Mass441.16
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H24FNO6/c1-30-21-15-16(4-10-22(27)31-2)3-9-20(21)32-24(29)18-11-13-26(14-12-18)23(28)17-5-7-19(25)8-6-17/h3-10,15,18H,11-14H2,1-2H3/b10-4+
InChIKeyVQBOHGLSUUTKJO-ONNFQVAWSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-3-oxoprop-1-enyl)phenyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 55762192
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 1-(furan-3-carbonyl)piperidine-4-carboxylate
CID 87011743
(2,3,5-trimethylphenyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 32997684
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] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55534413
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 24651961
N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935704
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55531145
naphthalen-2-yl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 43000155
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 35106489

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 36831722) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is VQBOHGLSUUTKJO-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H24FNO6/c1-30-21-15-16(4-10-22(27)31-2)3-9-20(21)32-24(29)18-11-13-26(14-12-18)23(28)17-5-7-19(25)8-6-17/h3-10,15,18H,11-14H2,1-2H3/b10-4+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 36831722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).