(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one

C32H35FO3 — CID 174464309

IUPAC(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
SMILESCC=Cc1ccc(OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H35FO3/c1-2-9-26-10-19-30(20-11-26)35-24-7-5-3-4-6-8-25-36-31-21-12-27(13-22-31)14-23-32(34)28-15-17-29(33)18-16-28/h2,9-23H,3-8,24-25H2,1H3/b9-2?,23-14+
InChIKeyIHQGXXHYPDTFNO-INNXDCDUSA-N
MW486.63 g/mol
LogP8.55
Rot. Bonds15

About (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one (PubChem CID 174464309) has the molecular formula C32H35FO3 and a molecular weight of 486.63 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
PubChem CID174464309
Molecular FormulaC32H35FO3
Molecular Weight486.63 g/mol
Exact Mass486.26
IUPAC Name(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
SMILESCC=Cc1ccc(OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H35FO3/c1-2-9-26-10-19-30(20-11-26)35-24-7-5-3-4-6-8-25-36-31-21-12-27(13-22-31)14-23-32(34)28-15-17-29(33)18-16-28/h2,9-23H,3-8,24-25H2,1H3/b9-2?,23-14+
InChIKeyIHQGXXHYPDTFNO-INNXDCDUSA-N
XLogP8.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 58289286
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one (CID 174464309) is (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one is CC=Cc1ccc(OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one?
The InChIKey is IHQGXXHYPDTFNO-INNXDCDUSA-N. The full InChI is InChI=1S/C32H35FO3/c1-2-9-26-10-19-30(20-11-26)35-24-7-5-3-4-6-8-25-36-31-21-12-27(13-22-31)14-23-32(34)28-15-17-29(33)18-16-28/h2,9-23H,3-8,24-25H2,1H3/b9-2?,23-14+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one has a molecular weight of 486.63 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 174464309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).