(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate

C22H18O5 — CID 13048745

IUPAC(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OC3OC(=O)c4ccccc43)ccc2c1
InChIInChI=1S/C22H18O5/c1-13(14-7-8-16-12-17(25-2)10-9-15(16)11-14)20(23)26-22-19-6-4-3-5-18(19)21(24)27-22/h3-13,22H,1-2H3
InChIKeySHFOFSKYUYGUJD-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.36
Rot. Bonds4

About (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate

(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 13048745) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID13048745
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OC3OC(=O)c4ccccc43)ccc2c1
InChIInChI=1S/C22H18O5/c1-13(14-7-8-16-12-17(25-2)10-9-15(16)11-14)20(23)26-22-19-6-4-3-5-18(19)21(24)27-22/h3-13,22H,1-2H3
InChIKeySHFOFSKYUYGUJD-UHFFFAOYSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-3-oxo-1H-2-benzofuran-1-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 155930869
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
3-[hydroxy-(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 3261908
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 22861818

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate (CID 13048745) is (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OC3OC(=O)c4ccccc43)ccc2c1.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is SHFOFSKYUYGUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-13(14-7-8-16-12-17(25-2)10-9-15(16)11-14)20(23)26-22-19-6-4-3-5-18(19)21(24)27-22/h3-13,22H,1-2H3.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate?
(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 362.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 13048745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).