(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate

C21H18FNO4 — CID 18993858

IUPAC(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
SMILESCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C21H18FNO4/c1-2-3-4-5-6-20(24)26-17-10-7-15(8-11-17)21(25)27-18-12-9-16(14-23)19(22)13-18/h5-13H,2-4H2,1H3/b6-5+
InChIKeyRNSUGCCLXALMPC-AATRIKPKSA-N
MW367.38 g/mol
LogP4.57
Rot. Bonds7

About (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate

(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate (PubChem CID 18993858) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
PubChem CID18993858
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
SMILESCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C21H18FNO4/c1-2-3-4-5-6-20(24)26-17-10-7-15(8-11-17)21(25)27-18-12-9-16(14-23)19(22)13-18/h5-13H,2-4H2,1H3/b6-5+
InChIKeyRNSUGCCLXALMPC-AATRIKPKSA-N
XLogP4.57
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid
CID 160641994
(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate (CID 18993858) is (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate is CCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The InChIKey is RNSUGCCLXALMPC-AATRIKPKSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-2-3-4-5-6-20(24)26-17-10-7-15(8-11-17)21(25)27-18-12-9-16(14-23)19(22)13-18/h5-13H,2-4H2,1H3/b6-5+.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate has a molecular weight of 367.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate is sourced from PubChem (CID 18993858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).