[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate

C25H21FO6 — CID 5108538

IUPAC[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H21FO6/c1-29-19-9-6-17(7-10-19)25(28)32-22-13-8-18(26)15-20(22)21(27)11-4-16-5-12-23(30-2)24(14-16)31-3/h4-15H,1-3H3
InChIKeyGMTBAMFJVQMOIG-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.97
Rot. Bonds8

About [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate (PubChem CID 5108538) has the molecular formula C25H21FO6 and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
PubChem CID5108538
Molecular FormulaC25H21FO6
Molecular Weight436.44 g/mol
Exact Mass436.13
IUPAC Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H21FO6/c1-29-19-9-6-17(7-10-19)25(28)32-22-13-8-18(26)15-20(22)21(27)11-4-16-5-12-23(30-2)24(14-16)31-3/h4-15H,1-3H3
InChIKeyGMTBAMFJVQMOIG-UHFFFAOYSA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.97
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-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate
CID 163182263
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
CID 2917544

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate?
The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate (CID 5108538) is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate?
The InChIKey is GMTBAMFJVQMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO6/c1-29-19-9-6-17(7-10-19)25(28)32-22-13-8-18(26)15-20(22)21(27)11-4-16-5-12-23(30-2)24(14-16)31-3/h4-15H,1-3H3.
What are the key properties of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate?
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate has a molecular weight of 436.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate is sourced from PubChem (CID 5108538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).