(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

C19H17ClFNO — CID 22404300

IUPAC(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1c(Cl)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-9,11-12H,1-3H3/b5-4+
InChIKeyGYZMHFFWJBVBOZ-SNAWJCMRSA-N
MW329.80 g/mol
LogP5.81
Rot. Bonds4

About (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 22404300) has the molecular formula C19H17ClFNO and a molecular weight of 329.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID22404300
Molecular FormulaC19H17ClFNO
Molecular Weight329.80 g/mol
Exact Mass329.10
IUPAC Name(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1c(Cl)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-9,11-12H,1-3H3/b5-4+
InChIKeyGYZMHFFWJBVBOZ-SNAWJCMRSA-N
XLogP5.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.80
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (CID 22404300) is (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is COc1c(Cl)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is GYZMHFFWJBVBOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17ClFNO/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-9,11-12H,1-3H3/b5-4+.
What are the key properties of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 329.80 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 22404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).