[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C26H21FO4 — CID 177461738

IUPAC[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H21FO4/c1-2-30-23-13-3-20(4-14-23)8-18-26(29)31-24-15-5-19(6-16-24)7-17-25(28)21-9-11-22(27)12-10-21/h3-18H,2H2,1H3/b17-7+,18-8+
InChIKeyXDQYRSIUURGMFM-ZEELXFFVSA-N
MW416.45 g/mol
LogP5.74
Rot. Bonds8

About [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 177461738) has the molecular formula C26H21FO4 and a molecular weight of 416.45 g/mol. Its IUPAC name is [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID177461738
Molecular FormulaC26H21FO4
Molecular Weight416.45 g/mol
Exact Mass416.14
IUPAC Name[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H21FO4/c1-2-30-23-13-3-20(4-14-23)8-18-26(29)31-24-15-5-19(6-16-24)7-17-25(28)21-9-11-22(27)12-10-21/h3-18H,2H2,1H3/b17-7+,18-8+
InChIKeyXDQYRSIUURGMFM-ZEELXFFVSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 177461738) is [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is XDQYRSIUURGMFM-ZEELXFFVSA-N. The full InChI is InChI=1S/C26H21FO4/c1-2-30-23-13-3-20(4-14-23)8-18-26(29)31-24-15-5-19(6-16-24)7-17-25(28)21-9-11-22(27)12-10-21/h3-18H,2H2,1H3/b17-7+,18-8+.
What are the key properties of [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 416.45 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 177461738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).