(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C16H11ClFNO — CID 126394825

IUPAC(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H11ClFNO/c1-20-16-6-5-11(8-15(16)17)7-13(10-19)12-3-2-4-14(18)9-12/h2-9H,1H3/b13-7-
InChIKeyDUVPCBGWCLWRQT-QPEQYQDCSA-N
MW287.72 g/mol
LogP4.55
Rot. Bonds3

About (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126394825) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126394825
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H11ClFNO/c1-20-16-6-5-11(8-15(16)17)7-13(10-19)12-3-2-4-14(18)9-12/h2-9H,1H3/b13-7-
InChIKeyDUVPCBGWCLWRQT-QPEQYQDCSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126397295
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126394825) is (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is DUVPCBGWCLWRQT-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11ClFNO/c1-20-16-6-5-11(8-15(16)17)7-13(10-19)12-3-2-4-14(18)9-12/h2-9H,1H3/b13-7-.
What are the key properties of (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 287.72 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126394825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).