(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane

C21H26O5 — CID 123907968

IUPAC(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane
SMILESCC.CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3ccccc32)cc1
InChIInChI=1S/C19H20O5.C2H6/c1-2-22-17(11-19(20)21)13-7-9-14(10-8-13)24-18-12-23-16-6-4-3-5-15(16)18;1-2/h3-10,17-18H,2,11-12H2,1H3,(H,20,21);1-2H3/t17-,18+;/m0./s1
InChIKeyGVPUPKIZFQHCQB-CJRXIRLBSA-N
MW358.43 g/mol
LogP4.78
Rot. Bonds7

About (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane

(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane (PubChem CID 123907968) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane.

Molecular Properties

Compound Name(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane
PubChem CID123907968
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane
SMILESCC.CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3ccccc32)cc1
InChIInChI=1S/C19H20O5.C2H6/c1-2-22-17(11-19(20)21)13-7-9-14(10-8-13)24-18-12-23-16-6-4-3-5-15(16)18;1-2/h3-10,17-18H,2,11-12H2,1H3,(H,20,21);1-2H3/t17-,18+;/m0./s1
InChIKeyGVPUPKIZFQHCQB-CJRXIRLBSA-N
XLogP4.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane with MolForge

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Related Compounds

(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 53345563
(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107321
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
CID 67058311
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
3-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 69393019
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane?
The IUPAC name of (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane (CID 123907968) is (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane.
What is the SMILES notation for (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane?
The canonical SMILES for (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane is CC.CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3ccccc32)cc1.
What is the InChIKey of (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane?
The InChIKey is GVPUPKIZFQHCQB-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H20O5.C2H6/c1-2-22-17(11-19(20)21)13-7-9-14(10-8-13)24-18-12-23-16-6-4-3-5-15(16)18;1-2/h3-10,17-18H,2,11-12H2,1H3,(H,20,21);1-2H3/t17-,18+;/m0./s1.
What are the key properties of (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane?
(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane has a molecular weight of 358.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane is sourced from PubChem (CID 123907968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).