6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene

C19H15ClO — CID 52945644

IUPAC6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene
SMILESClc1ccc2c(c1)C=C(/C=C/C=C/c1ccccc1)CO2
InChIInChI=1S/C19H15ClO/c20-18-10-11-19-17(13-18)12-16(14-21-19)9-5-4-8-15-6-2-1-3-7-15/h1-13H,14H2/b8-4+,9-5+
InChIKeyJVMROZKAAVQOAF-KBXRYBNXSA-N
MW294.78 g/mol
LogP5.39
Rot. Bonds3

About 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene

6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene (PubChem CID 52945644) has the molecular formula C19H15ClO and a molecular weight of 294.78 g/mol. Its IUPAC name is 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene.

Molecular Properties

Compound Name6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene
PubChem CID52945644
Molecular FormulaC19H15ClO
Molecular Weight294.78 g/mol
Exact Mass294.08
IUPAC Name6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene
SMILESClc1ccc2c(c1)C=C(/C=C/C=C/c1ccccc1)CO2
InChIInChI=1S/C19H15ClO/c20-18-10-11-19-17(13-18)12-16(14-21-19)9-5-4-8-15-6-2-1-3-7-15/h1-13H,14H2/b8-4+,9-5+
InChIKeyJVMROZKAAVQOAF-KBXRYBNXSA-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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Related Compounds

6-Chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran
CID 126331
2-(3'-Chlorobenzyloxy)phenylboronic acid
CID 16217683
6-Chlorocoumarin
CID 16321
4-Chloro-2-methylanisole
CID 76748
Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
1-Chloro-4-((4-iodobenzyl)oxy)benzene
CID 65489731
3(2H)-Isoflavene
CID 500460
ethyl 6-chloro-2-oxo-4-phenyl-2H-chromen-3-carboxylate
CID 10245979
6-chloro-4-phenyl-2H-chromen-2-one
CID 46919141
6-Chloro-2H-1-benzopyran-3-carboxaldehyde
CID 42465
Phenol, 4-chloro-2-methyl-, acetate
CID 96024
MCPB-methyl
CID 521798

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene?
The IUPAC name of 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene (CID 52945644) is 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene.
What is the SMILES notation for 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene?
The canonical SMILES for 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene is Clc1ccc2c(c1)C=C(/C=C/C=C/c1ccccc1)CO2.
What is the InChIKey of 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene?
The InChIKey is JVMROZKAAVQOAF-KBXRYBNXSA-N. The full InChI is InChI=1S/C19H15ClO/c20-18-10-11-19-17(13-18)12-16(14-21-19)9-5-4-8-15-6-2-1-3-7-15/h1-13H,14H2/b8-4+,9-5+.
What are the key properties of 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene?
6-chloro-3-[(1E,3E)-4-phenylbuta-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 6-chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-2H-chromene is sourced from PubChem (CID 52945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).