ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate

C18H15ClO4 — CID 7053635

IUPACethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1[C@H](Cl)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C18H15ClO4/c1-2-22-17(20)13-9-5-3-7-11(13)15(19)16-12-8-4-6-10-14(12)18(21)23-16/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1
InChIKeyYNIRLIIKXDLPKT-JKSUJKDBSA-N
MW330.77 g/mol
LogP4.05
Rot. Bonds4

About ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate

ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate (PubChem CID 7053635) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate
PubChem CID7053635
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Nameethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1[C@H](Cl)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C18H15ClO4/c1-2-22-17(20)13-9-5-3-7-11(13)15(19)16-12-8-4-6-10-14(12)18(21)23-16/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1
InChIKeyYNIRLIIKXDLPKT-JKSUJKDBSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
CID 132594570
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
CID 86305943
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate
CID 102349535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate (CID 7053635) is ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate is CCOC(=O)c1ccccc1[C@H](Cl)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate?
The InChIKey is YNIRLIIKXDLPKT-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-2-22-17(20)13-9-5-3-7-11(13)15(19)16-12-8-4-6-10-14(12)18(21)23-16/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate?
ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate has a molecular weight of 330.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate is sourced from PubChem (CID 7053635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).