2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile

C20H16ClNO — CID 57180957

IUPAC2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile
SMILESCOc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO/c1-13-17(8-9-22)20-12-16(23-2)6-7-18(20)19(13)11-14-4-3-5-15(21)10-14/h3-7,10-12H,8H2,1-2H3
InChIKeyIPXJTPZRVDOZGR-UHFFFAOYSA-N
MW321.81 g/mol
LogP5.59
Rot. Bonds3

About 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile

2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile (PubChem CID 57180957) has the molecular formula C20H16ClNO and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile
PubChem CID57180957
Molecular FormulaC20H16ClNO
Molecular Weight321.81 g/mol
Exact Mass321.09
IUPAC Name2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile
SMILESCOc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO/c1-13-17(8-9-22)20-12-16(23-2)6-7-18(20)19(13)11-14-4-3-5-15(21)10-14/h3-7,10-12H,8H2,1-2H3
InChIKeyIPXJTPZRVDOZGR-UHFFFAOYSA-N
XLogP5.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile (CID 57180957) is 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile is COc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile?
The InChIKey is IPXJTPZRVDOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO/c1-13-17(8-9-22)20-12-16(23-2)6-7-18(20)19(13)11-14-4-3-5-15(21)10-14/h3-7,10-12H,8H2,1-2H3.
What are the key properties of 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile?
2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile has a molecular weight of 321.81 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile is sourced from PubChem (CID 57180957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).