(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate

C21H20FNO2 — CID 15918552

IUPAC(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
SMILESCCCCCc1ccc(/C=C(\C#N)C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)14-18(15-23)21(24)25-20-12-10-19(22)11-13-20/h6-14H,2-5H2,1H3/b18-14+
InChIKeyKPDNMBCACMWNJM-NBVRZTHBSA-N
MW337.39 g/mol
LogP5.07
Rot. Bonds7

About (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate

(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate (PubChem CID 15918552) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
PubChem CID15918552
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
SMILESCCCCCc1ccc(/C=C(\C#N)C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)14-18(15-23)21(24)25-20-12-10-19(22)11-13-20/h6-14H,2-5H2,1H3/b18-14+
InChIKeyKPDNMBCACMWNJM-NBVRZTHBSA-N
XLogP5.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
CID 139659284
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
CID 139659274
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate?
The IUPAC name of (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate (CID 15918552) is (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate?
The canonical SMILES for (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate is CCCCCc1ccc(/C=C(\C#N)C(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate?
The InChIKey is KPDNMBCACMWNJM-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)14-18(15-23)21(24)25-20-12-10-19(22)11-13-20/h6-14H,2-5H2,1H3/b18-14+.
What are the key properties of (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate?
(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate has a molecular weight of 337.39 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate is sourced from PubChem (CID 15918552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).