6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile

C24H14ClNO3 — CID 52918229

IUPAC6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2cccc(Oc3ccccc3)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C24H14ClNO3/c25-17-10-12-23-21(14-17)20(22(15-26)24(27)29-23)11-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-14H/b11-9+
InChIKeyTXVYSDYSGZGCRI-PKNBQFBNSA-N
MW399.83 g/mol
LogP6.28
Rot. Bonds4

About 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile

6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile (PubChem CID 52918229) has the molecular formula C24H14ClNO3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile
PubChem CID52918229
Molecular FormulaC24H14ClNO3
Molecular Weight399.83 g/mol
Exact Mass399.07
IUPAC Name6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2cccc(Oc3ccccc3)c2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C24H14ClNO3/c25-17-10-12-23-21(14-17)20(22(15-26)24(27)29-23)11-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-14H/b11-9+
InChIKeyTXVYSDYSGZGCRI-PKNBQFBNSA-N
XLogP6.28
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile?
The IUPAC name of 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile (CID 52918229) is 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile?
The canonical SMILES for 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile is N#Cc1c(/C=C/c2cccc(Oc3ccccc3)c2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile?
The InChIKey is TXVYSDYSGZGCRI-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H14ClNO3/c25-17-10-12-23-21(14-17)20(22(15-26)24(27)29-23)11-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-14H/b11-9+.
What are the key properties of 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile?
6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile has a molecular weight of 399.83 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)ethenyl]chromene-3-carbonitrile is sourced from PubChem (CID 52918229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).