ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate

C14H15ClO4 — CID 142387500

IUPACethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Cl)c(OC2C[C@@H]2C)c1
InChIInChI=1S/C14H15ClO4/c1-3-18-14(17)13(16)9-4-5-10(15)12(7-9)19-11-6-8(11)2/h4-5,7-8,11H,3,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyHLGAUHAWMDGLOR-YMNIQAILSA-N
MW282.72 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate

ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate (PubChem CID 142387500) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
PubChem CID142387500
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Nameethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Cl)c(OC2C[C@@H]2C)c1
InChIInChI=1S/C14H15ClO4/c1-3-18-14(17)13(16)9-4-5-10(15)12(7-9)19-11-6-8(11)2/h4-5,7-8,11H,3,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyHLGAUHAWMDGLOR-YMNIQAILSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
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ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
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ethyl 2-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-2-oxoacetate
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ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
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ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate (CID 142387500) is ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Cl)c(OC2C[C@@H]2C)c1.
What is the InChIKey of ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate?
The InChIKey is HLGAUHAWMDGLOR-YMNIQAILSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-3-18-14(17)13(16)9-4-5-10(15)12(7-9)19-11-6-8(11)2/h4-5,7-8,11H,3,6H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate?
ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate has a molecular weight of 282.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate is sourced from PubChem (CID 142387500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).