4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate

C19H16ClFO4 — CID 91699548

IUPAC4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(F)cccc1Cl)OCCCc1ccccc1
InChIInChI=1S/C19H16ClFO4/c20-15-9-4-10-16(21)19(15)25-18(23)12-11-17(22)24-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2/b12-11+
InChIKeyRDDTXQCMDJQJBP-VAWYXSNFSA-N
MW362.78 g/mol
LogP4.12
Rot. Bonds7

About 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate

4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91699548) has the molecular formula C19H16ClFO4 and a molecular weight of 362.78 g/mol. Its IUPAC name is 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
PubChem CID91699548
Molecular FormulaC19H16ClFO4
Molecular Weight362.78 g/mol
Exact Mass362.07
IUPAC Name4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(F)cccc1Cl)OCCCc1ccccc1
InChIInChI=1S/C19H16ClFO4/c20-15-9-4-10-16(21)19(15)25-18(23)12-11-17(22)24-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2/b12-11+
InChIKeyRDDTXQCMDJQJBP-VAWYXSNFSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91754115
3-phenylpropyl 4-chlorobenzoate
CID 576426
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
2-phenylethyl (E)-but-2-enoate
CID 5354304

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate (CID 91699548) is 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c(F)cccc1Cl)OCCCc1ccccc1.
What is the InChIKey of 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is RDDTXQCMDJQJBP-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16ClFO4/c20-15-9-4-10-16(21)19(15)25-18(23)12-11-17(22)24-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2/b12-11+.
What are the key properties of 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 362.78 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91699548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).