(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one

C19H20O3 — CID 71377904

IUPAC(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C19H20O3/c1-2-3-11-16-15-10-7-12-17(18(15)19(20)22-16)21-13-14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3/t16-/m0/s1
InChIKeyCUWNTRBVGLVKDF-INIZCTEOSA-N
MW296.37 g/mol
LogP4.67
Rot. Bonds6

About (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one

(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one (PubChem CID 71377904) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
PubChem CID71377904
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C19H20O3/c1-2-3-11-16-15-10-7-12-17(18(15)19(20)22-16)21-13-14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3/t16-/m0/s1
InChIKeyCUWNTRBVGLVKDF-INIZCTEOSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
3-butylidene-7-phenylmethoxy-2-benzofuran-1-one
CID 71377902
4-benzyl-2-butyl-3-iodo-2H-furan-5-one
CID 11667562
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
CID 102070373

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one (CID 71377904) is (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one is CCCC[C@@H]1OC(=O)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one?
The InChIKey is CUWNTRBVGLVKDF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20O3/c1-2-3-11-16-15-10-7-12-17(18(15)19(20)22-16)21-13-14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one?
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one has a molecular weight of 296.37 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 71377904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).