4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

C17H12F4O4 — CID 91718912

IUPAC4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cccc2ccccc12)OCC(F)(F)C(F)F
InChIInChI=1S/C17H12F4O4/c18-16(19)17(20,21)10-24-14(22)8-9-15(23)25-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2/b9-8+
InChIKeyYRKKVIPTLMNIKU-CMDGGOBGSA-N
MW356.27 g/mol
LogP3.74
Rot. Bonds6

About 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (PubChem CID 91718912) has the molecular formula C17H12F4O4 and a molecular weight of 356.27 g/mol. Its IUPAC name is 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
PubChem CID91718912
Molecular FormulaC17H12F4O4
Molecular Weight356.27 g/mol
Exact Mass356.07
IUPAC Name4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cccc2ccccc12)OCC(F)(F)C(F)F
InChIInChI=1S/C17H12F4O4/c18-16(19)17(20,21)10-24-14(22)8-9-15(23)25-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2/b9-8+
InChIKeyYRKKVIPTLMNIKU-CMDGGOBGSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91734651
1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
CID 91718772
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
naphthalen-1-yl prop-2-enoate
CID 10192638
2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 21071395
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
naphthalen-1-yl 2-chloroacetate
CID 588968
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
diphenanthridin-1-yl (Z)-but-2-enedioate
CID 175422022
dinaphthalen-1-yl dodecanedioate
CID 14512922
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121

Frequently Asked Questions

What is the IUPAC name of 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (CID 91718912) is 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1cccc2ccccc12)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The InChIKey is YRKKVIPTLMNIKU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12F4O4/c18-16(19)17(20,21)10-24-14(22)8-9-15(23)25-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2/b9-8+.
What are the key properties of 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate has a molecular weight of 356.27 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91718912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).