3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene

C19H15ClO — CID 52945641

IUPAC3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
SMILESClc1ccc(/C=C/C=C/C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C19H15ClO/c20-18-11-9-15(10-12-18)5-1-2-6-16-13-17-7-3-4-8-19(17)21-14-16/h1-13H,14H2/b5-1+,6-2+
InChIKeyLDJXVYIJDKGYEG-IJIVKGSJSA-N
MW294.78 g/mol
LogP5.39
Rot. Bonds3

About 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene

3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene (PubChem CID 52945641) has the molecular formula C19H15ClO and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene.

Molecular Properties

Compound Name3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
PubChem CID52945641
Molecular FormulaC19H15ClO
Molecular Weight294.78 g/mol
Exact Mass294.08
IUPAC Name3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
SMILESClc1ccc(/C=C/C=C/C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C19H15ClO/c20-18-11-9-15(10-12-18)5-1-2-6-16-13-17-7-3-4-8-19(17)21-14-16/h1-13H,14H2/b5-1+,6-2+
InChIKeyLDJXVYIJDKGYEG-IJIVKGSJSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.78
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The IUPAC name of 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene (CID 52945641) is 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene.
What is the SMILES notation for 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The canonical SMILES for 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene is Clc1ccc(/C=C/C=C/C2=Cc3ccccc3OC2)cc1.
What is the InChIKey of 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The InChIKey is LDJXVYIJDKGYEG-IJIVKGSJSA-N. The full InChI is InChI=1S/C19H15ClO/c20-18-11-9-15(10-12-18)5-1-2-6-16-13-17-7-3-4-8-19(17)21-14-16/h1-13H,14H2/b5-1+,6-2+.
What are the key properties of 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene has a molecular weight of 294.78 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene is sourced from PubChem (CID 52945641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).