ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate

C20H19ClO4 — CID 123979465

IUPACethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C(O)c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClO4/c1-2-24-18(22)11-9-15-16-12-14(21)8-10-17(16)25-20(15)19(23)13-6-4-3-5-7-13/h3-8,10,12,19,23H,2,9,11H2,1H3
InChIKeyUGCJCMZEEFHAQQ-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.66
Rot. Bonds6

About ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate

ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate (PubChem CID 123979465) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate
PubChem CID123979465
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C(O)c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClO4/c1-2-24-18(22)11-9-15-16-12-14(21)8-10-17(16)25-20(15)19(23)13-6-4-3-5-7-13/h3-8,10,12,19,23H,2,9,11H2,1H3
InChIKeyUGCJCMZEEFHAQQ-UHFFFAOYSA-N
XLogP4.66
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
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ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
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ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
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ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
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ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
(2-ethoxyphenyl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 8877344
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
ethyl 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoate
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ethyl 3-(3-chloronaphthalen-1-yl)propanoate
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CID 139988229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate (CID 123979465) is ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate is CCOC(=O)CCc1c(C(O)c2ccccc2)oc2ccc(Cl)cc12.
What is the InChIKey of ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate?
The InChIKey is UGCJCMZEEFHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-2-24-18(22)11-9-15-16-12-14(21)8-10-17(16)25-20(15)19(23)13-6-4-3-5-7-13/h3-8,10,12,19,23H,2,9,11H2,1H3.
What are the key properties of ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate?
ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate has a molecular weight of 358.82 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 123979465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).