bis(4-fluorophenyl) (E)-but-2-enedioate

C16H10F2O4 — CID 175341971

IUPACbis(4-fluorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H10F2O4/c17-11-1-5-13(6-2-11)21-15(19)9-10-16(20)22-14-7-3-12(18)4-8-14/h1-10H/b10-9+
InChIKeyKSEGDJWYEMUNOC-MDZDMXLPSA-N
MW304.25 g/mol
LogP3.03
Rot. Bonds4

About bis(4-fluorophenyl) (E)-but-2-enedioate

bis(4-fluorophenyl) (E)-but-2-enedioate (PubChem CID 175341971) has the molecular formula C16H10F2O4 and a molecular weight of 304.25 g/mol. Its IUPAC name is bis(4-fluorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-fluorophenyl) (E)-but-2-enedioate
PubChem CID175341971
Molecular FormulaC16H10F2O4
Molecular Weight304.25 g/mol
Exact Mass304.05
IUPAC Namebis(4-fluorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H10F2O4/c17-11-1-5-13(6-2-11)21-15(19)9-10-16(20)22-14-7-3-12(18)4-8-14/h1-10H/b10-9+
InChIKeyKSEGDJWYEMUNOC-MDZDMXLPSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.03
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-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
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) phenyl carbonate
CID 555788
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
[4-(4-fluorobenzoyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7931115
[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7931064
[4-(4-fluorobenzoyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2397099
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl) (E)-but-2-enedioate?
The IUPAC name of bis(4-fluorophenyl) (E)-but-2-enedioate (CID 175341971) is bis(4-fluorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-fluorophenyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-fluorophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccc(F)cc1)Oc1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl) (E)-but-2-enedioate?
The InChIKey is KSEGDJWYEMUNOC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H10F2O4/c17-11-1-5-13(6-2-11)21-15(19)9-10-16(20)22-14-7-3-12(18)4-8-14/h1-10H/b10-9+.
What are the key properties of bis(4-fluorophenyl) (E)-but-2-enedioate?
bis(4-fluorophenyl) (E)-but-2-enedioate has a molecular weight of 304.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 175341971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).