2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C17H12ClNO2 — CID 5467693

IUPAC2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2/c18-15-6-4-14(5-7-15)17(20)10-3-13-1-8-16(9-2-13)21-12-11-19/h1-10H,12H2/b10-3+
InChIKeyIDORDBUWCGDCTR-XCVCLJGOSA-N
MW297.74 g/mol
LogP4.14
Rot. Bonds5

About 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 5467693) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID5467693
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2/c18-15-6-4-14(5-7-15)17(20)10-3-13-1-8-16(9-2-13)21-12-11-19/h1-10H,12H2/b10-3+
InChIKeyIDORDBUWCGDCTR-XCVCLJGOSA-N
XLogP4.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 5467693) is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is IDORDBUWCGDCTR-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-15-6-4-14(5-7-15)17(20)10-3-13-1-8-16(9-2-13)21-12-11-19/h1-10H,12H2/b10-3+.
What are the key properties of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 297.74 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 5467693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).