(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

C18H16FNO3 — CID 126397411

IUPAC(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1cccc(F)c1
InChIInChI=1S/C18H16FNO3/c1-21-16-10-18(23-3)17(22-2)9-13(16)7-14(11-20)12-5-4-6-15(19)8-12/h4-10H,1-3H3/b14-7-
InChIKeyOFABWXQTQOHPOY-AUWJEWJLSA-N
MW313.33 g/mol
LogP3.92
Rot. Bonds5

About (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 126397411) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID126397411
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)c1cccc(F)c1
InChIInChI=1S/C18H16FNO3/c1-21-16-10-18(23-3)17(22-2)9-13(16)7-14(11-20)12-5-4-6-15(19)8-12/h4-10H,1-3H3/b14-7-
InChIKeyOFABWXQTQOHPOY-AUWJEWJLSA-N
XLogP3.92
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226560
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 126397304

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 126397411) is (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(OC)cc1/C=C(/C#N)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is OFABWXQTQOHPOY-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-21-16-10-18(23-3)17(22-2)9-13(16)7-14(11-20)12-5-4-6-15(19)8-12/h4-10H,1-3H3/b14-7-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 313.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 126397411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).