3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one

C18H13ClO2 — CID 145218435

IUPAC3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one
SMILESC/C(Cl)=C\C=C/c1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C18H13ClO2/c1-12(19)5-4-6-13-9-10-15-17(11-13)21-16-8-3-2-7-14(16)18(15)20/h2-11H,1H3/b6-4-,12-5+
InChIKeyAMRSDAGUFMASCW-GLNLJRCCSA-N
MW296.75 g/mol
LogP5.10
Rot. Bonds2

About 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one

3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one (PubChem CID 145218435) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one.

Molecular Properties

Compound Name3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one
PubChem CID145218435
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one
SMILESC/C(Cl)=C\C=C/c1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C18H13ClO2/c1-12(19)5-4-6-13-9-10-15-17(11-13)21-16-8-3-2-7-14(16)18(15)20/h2-11H,1H3/b6-4-,12-5+
InChIKeyAMRSDAGUFMASCW-GLNLJRCCSA-N
XLogP5.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.75
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-hydroxyphenyl)ethenyl]xanthen-9-one
CID 174928168
3-but-1-enylxanthen-9-one
CID 174636997
2-[(1Z,3Z)-penta-1,3-dienyl]xanthen-9-one
CID 145218621
propane;xanthen-9-one
CID 90876458
2-chloro-3-hydroxyxanthen-9-one
CID 14663247
3-chloro-2-hydroxyxanthen-9-one
CID 15617016
3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran
CID 59221438
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
trifluoromethanesulfonic acid;xanthen-9-one
CID 161488852
8,9-difluorobenzo[b]xanthen-12-one
CID 135167539
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one?
The IUPAC name of 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one (CID 145218435) is 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one.
What is the SMILES notation for 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one?
The canonical SMILES for 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one is C/C(Cl)=C\C=C/c1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one?
The InChIKey is AMRSDAGUFMASCW-GLNLJRCCSA-N. The full InChI is InChI=1S/C18H13ClO2/c1-12(19)5-4-6-13-9-10-15-17(11-13)21-16-8-3-2-7-14(16)18(15)20/h2-11H,1H3/b6-4-,12-5+.
What are the key properties of 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one?
3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one has a molecular weight of 296.75 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one is sourced from PubChem (CID 145218435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).