(2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride

C28H26Cl2O5 — CID 88923196

About (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride

(2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride (PubChem CID 88923196) has the molecular formula C28H26Cl2O5 and a molecular weight of 513.42 g/mol. Its IUPAC name is (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride.

Molecular Properties

• Compound Name: (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride
• PubChem CID: 88923196
• Molecular Formula: C28H26Cl2O5
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.12
• IUPAC Name: (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride
• SMILES: COc1ccc2cc(C(C)C(=O)Cl)ccc2c1.COc1ccc2cc([C@@](C)(Cl)C(=O)O)ccc2c1
• InChI: InChI=1S/C14H13ClO3.C14H13ClO2/c1-14(15,13(16)17)11-5-3-10-8-12(18-2)6-4-9(10)7-11;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-8H,1-2H3,(H,16,17);3-9H,1-2H3/t14-;/m1./s1
• InChIKey: IXPMPQJYJJYVAI-PFEQFJNWSA-N
• XLogP: 7.10
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride?

The IUPAC name of (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride (CID 88923196) is (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride.

What is the SMILES notation for (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride?

The canonical SMILES for (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride is COc1ccc2cc(C(C)C(=O)Cl)ccc2c1.COc1ccc2cc([C@@](C)(Cl)C(=O)O)ccc2c1.

What is the InChIKey of (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride?

The InChIKey is IXPMPQJYJJYVAI-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H13ClO3.C14H13ClO2/c1-14(15,13(16)17)11-5-3-10-8-12(18-2)6-4-9(10)7-11;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-8H,1-2H3,(H,16,17);3-9H,1-2H3/t14-;/m1./s1.

What are the key properties of (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride?

(2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride has a molecular weight of 513.42 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride is sourced from PubChem (CID 88923196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).