1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone

C26H23ClO — CID 174825712

IUPAC1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
SMILESCC(=O)c1ccccc1.ClC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H15Cl.C8H8O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-7(9)8-5-3-2-4-6-8/h1-2,4-5,8-11,18H,3,6-7H2;2-6H,1H3
InChIKeyOXHCVXTWMQTWKX-UHFFFAOYSA-N
MW386.92 g/mol
LogP7.50
Rot. Bonds1

About 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone

1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone (PubChem CID 174825712) has the molecular formula C26H23ClO and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone.

Molecular Properties

Compound Name1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
PubChem CID174825712
Molecular FormulaC26H23ClO
Molecular Weight386.92 g/mol
Exact Mass386.14
IUPAC Name1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
SMILESCC(=O)c1ccccc1.ClC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H15Cl.C8H8O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-7(9)8-5-3-2-4-6-8/h1-2,4-5,8-11,18H,3,6-7H2;2-6H,1H3
InChIKeyOXHCVXTWMQTWKX-UHFFFAOYSA-N
XLogP7.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone?
The IUPAC name of 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone (CID 174825712) is 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone.
What is the SMILES notation for 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone?
The canonical SMILES for 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone is CC(=O)c1ccccc1.ClC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone?
The InChIKey is OXHCVXTWMQTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl.C8H8O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-7(9)8-5-3-2-4-6-8/h1-2,4-5,8-11,18H,3,6-7H2;2-6H,1H3.
What are the key properties of 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone?
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone has a molecular weight of 386.92 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone is sourced from PubChem (CID 174825712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).