anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate

C30H25ClO4 — CID 71546284

IUPACanthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate
SMILESO=C1C=C(C[C@](O)(C(=O)OCc2c3ccccc3cc3ccccc23)c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C30H25ClO4/c31-24-14-12-23(13-15-24)30(34,18-20-6-5-9-25(32)16-20)29(33)35-19-28-26-10-3-1-7-21(26)17-22-8-2-4-11-27(22)28/h1-4,7-8,10-17,34H,5-6,9,18-19H2/t30-/m1/s1
InChIKeyWFDGDIITWIGLQK-SSEXGKCCSA-N
MW484.98 g/mol
LogP6.65
Rot. Bonds6

About anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate

anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate (PubChem CID 71546284) has the molecular formula C30H25ClO4 and a molecular weight of 484.98 g/mol. Its IUPAC name is anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate
PubChem CID71546284
Molecular FormulaC30H25ClO4
Molecular Weight484.98 g/mol
Exact Mass484.14
IUPAC Nameanthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate
SMILESO=C1C=C(C[C@](O)(C(=O)OCc2c3ccccc3cc3ccccc23)c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C30H25ClO4/c31-24-14-12-23(13-15-24)30(34,18-20-6-5-9-25(32)16-20)29(33)35-19-28-26-10-3-1-7-21(26)17-22-8-2-4-11-27(22)28/h1-4,7-8,10-17,34H,5-6,9,18-19H2/t30-/m1/s1
InChIKeyWFDGDIITWIGLQK-SSEXGKCCSA-N
XLogP6.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate 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 anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate?
The IUPAC name of anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate (CID 71546284) is anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate is O=C1C=C(C[C@](O)(C(=O)OCc2c3ccccc3cc3ccccc23)c2ccc(Cl)cc2)CCC1.
What is the InChIKey of anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate?
The InChIKey is WFDGDIITWIGLQK-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClO4/c31-24-14-12-23(13-15-24)30(34,18-20-6-5-9-25(32)16-20)29(33)35-19-28-26-10-3-1-7-21(26)17-22-8-2-4-11-27(22)28/h1-4,7-8,10-17,34H,5-6,9,18-19H2/t30-/m1/s1.
What are the key properties of anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate?
anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate has a molecular weight of 484.98 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(3-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 71546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).