2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid

C18H13ClO4 — CID 154147251

IUPAC2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c2ccccc2cc2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C18H13ClO4/c19-12-6-5-11-7-10-3-1-2-4-13(10)15(14(11)8-12)9-16(17(20)21)18(22)23/h1-8,16H,9H2,(H,20,21)(H,22,23)
InChIKeyUBLKZPDYDFGLBZ-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.97
Rot. Bonds4

About 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid

2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid (PubChem CID 154147251) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid
PubChem CID154147251
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c2ccccc2cc2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C18H13ClO4/c19-12-6-5-11-7-10-3-1-2-4-13(10)15(14(11)8-12)9-16(17(20)21)18(22)23/h1-8,16H,9H2,(H,20,21)(H,22,23)
InChIKeyUBLKZPDYDFGLBZ-UHFFFAOYSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid 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 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid (CID 154147251) is 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid is O=C(O)C(Cc1c2ccccc2cc2ccc(Cl)cc12)C(=O)O.
What is the InChIKey of 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid?
The InChIKey is UBLKZPDYDFGLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c19-12-6-5-11-7-10-3-1-2-4-13(10)15(14(11)8-12)9-16(17(20)21)18(22)23/h1-8,16H,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid?
2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid has a molecular weight of 328.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid is sourced from PubChem (CID 154147251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).