[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate

C18H18O4 — CID 2435593

IUPAC[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@H]1CCCCC1=O
InChIInChI=1S/C18H18O4/c1-21-17-11-13-7-3-2-6-12(13)10-14(17)18(20)22-16-9-5-4-8-15(16)19/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3/t16-/m0/s1
InChIKeyUSGNAZMWXGGNJS-INIZCTEOSA-N
MW298.34 g/mol
LogP3.52
Rot. Bonds3

About [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate

[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 2435593) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID2435593
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@H]1CCCCC1=O
InChIInChI=1S/C18H18O4/c1-21-17-11-13-7-3-2-6-12(13)10-14(17)18(20)22-16-9-5-4-8-15(16)19/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3/t16-/m0/s1
InChIKeyUSGNAZMWXGGNJS-INIZCTEOSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate (CID 2435593) is [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)O[C@H]1CCCCC1=O.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is USGNAZMWXGGNJS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17-11-13-7-3-2-6-12(13)10-14(17)18(20)22-16-9-5-4-8-15(16)19/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate?
[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2435593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).