(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile

C19H20ClNO3 — CID 131970875

IUPAC(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile
SMILESC=C1CCCC/C=C/CCOC(=O)c2c(O)cc(C#N)c(Cl)c2C1
InChIInChI=1S/C19H20ClNO3/c1-13-8-6-4-2-3-5-7-9-24-19(23)17-15(10-13)18(20)14(12-21)11-16(17)22/h3,5,11,22H,1-2,4,6-10H2/b5-3+
InChIKeyCLNGESAVEITRGJ-HWKANZROSA-N
MW345.83 g/mol
LogP4.69
Rot. Bonds

About (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile

(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile (PubChem CID 131970875) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile
PubChem CID131970875
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile
SMILESC=C1CCCC/C=C/CCOC(=O)c2c(O)cc(C#N)c(Cl)c2C1
InChIInChI=1S/C19H20ClNO3/c1-13-8-6-4-2-3-5-7-9-24-19(23)17-15(10-13)18(20)14(12-21)11-16(17)22/h3,5,11,22H,1-2,4,6-10H2/b5-3+
InChIKeyCLNGESAVEITRGJ-HWKANZROSA-N
XLogP4.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile?
The IUPAC name of (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile (CID 131970875) is (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile?
The canonical SMILES for (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile is C=C1CCCC/C=C/CCOC(=O)c2c(O)cc(C#N)c(Cl)c2C1.
What is the InChIKey of (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile?
The InChIKey is CLNGESAVEITRGJ-HWKANZROSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13-8-6-4-2-3-5-7-9-24-19(23)17-15(10-13)18(20)14(12-21)11-16(17)22/h3,5,11,22H,1-2,4,6-10H2/b5-3+.
What are the key properties of (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile?
(6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile has a molecular weight of 345.83 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-15-chloro-18-hydroxy-12-methylidene-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 131970875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).