[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C23H15F3O4 — CID 7931064

IUPAC[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H15F3O4/c24-18-8-4-16(5-9-18)22(28)17-6-12-19(13-7-17)29-21(27)14-3-15-1-10-20(11-2-15)30-23(25)26/h1-14,23H/b14-3+
InChIKeyZAAQXVYDNLKUNS-LZWSPWQCSA-N
MW412.36 g/mol
LogP5.28
Rot. Bonds7

About [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7931064) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7931064
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H15F3O4/c24-18-8-4-16(5-9-18)22(28)17-6-12-19(13-7-17)29-21(27)14-3-15-1-10-20(11-2-15)30-23(25)26/h1-14,23H/b14-3+
InChIKeyZAAQXVYDNLKUNS-LZWSPWQCSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.28
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

(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7924215
[4-(4-fluorobenzoyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2397099

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7931064) is [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)F)cc1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is ZAAQXVYDNLKUNS-LZWSPWQCSA-N. The full InChI is InChI=1S/C23H15F3O4/c24-18-8-4-16(5-9-18)22(28)17-6-12-19(13-7-17)29-21(27)14-3-15-1-10-20(11-2-15)30-23(25)26/h1-14,23H/b14-3+.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 412.36 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).