[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate

C23H16FNO3 — CID 39115210

IUPAC[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1
InChIInChI=1S/C23H16FNO3/c1-27-19-11-9-17(10-12-19)23(26)28-20-6-4-5-16(14-20)13-18(15-25)21-7-2-3-8-22(21)24/h2-14H,1H3/b18-13-
InChIKeyRBTATXPTDVWBND-AQTBWJFISA-N
MW373.38 g/mol
LogP5.12
Rot. Bonds5

About [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate

[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate (PubChem CID 39115210) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
PubChem CID39115210
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1
InChIInChI=1S/C23H16FNO3/c1-27-19-11-9-17(10-12-19)23(26)28-20-6-4-5-16(14-20)13-18(15-25)21-7-2-3-8-22(21)24/h2-14H,1H3/b18-13-
InChIKeyRBTATXPTDVWBND-AQTBWJFISA-N
XLogP5.12
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
CID 39115129
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115256
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
CID 39115245
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate (CID 39115210) is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate?
The InChIKey is RBTATXPTDVWBND-AQTBWJFISA-N. The full InChI is InChI=1S/C23H16FNO3/c1-27-19-11-9-17(10-12-19)23(26)28-20-6-4-5-16(14-20)13-18(15-25)21-7-2-3-8-22(21)24/h2-14H,1H3/b18-13-.
What are the key properties of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate?
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate has a molecular weight of 373.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 39115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).