[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate

C22H20O5 — CID 88878304

IUPAC[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H20O5/c1-14(16-4-5-18-13-20(26-3)11-8-17(18)12-16)21(23)27-22(24)15-6-9-19(25-2)10-7-15/h4-14H,1-3H3/t14-/m0/s1
InChIKeyXTTPBWSGLFAMNE-AWEZNQCLSA-N
MW364.40 g/mol
LogP4.34
Rot. Bonds5

About [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate

[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate (PubChem CID 88878304) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
PubChem CID88878304
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H20O5/c1-14(16-4-5-18-13-20(26-3)11-8-17(18)12-16)21(23)27-22(24)15-6-9-19(25-2)10-7-15/h4-14H,1-3H3/t14-/m0/s1
InChIKeyXTTPBWSGLFAMNE-AWEZNQCLSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate?
The IUPAC name of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate (CID 88878304) is [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate is COc1ccc(C(=O)OC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1.
What is the InChIKey of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate?
The InChIKey is XTTPBWSGLFAMNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20O5/c1-14(16-4-5-18-13-20(26-3)11-8-17(18)12-16)21(23)27-22(24)15-6-9-19(25-2)10-7-15/h4-14H,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate?
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate has a molecular weight of 364.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate is sourced from PubChem (CID 88878304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).