ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate

C17H17ClO4 — CID 134483801

IUPACethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(C)OC1c1c(Cl)c(O)c2ccccc2c1C
InChIInChI=1S/C17H17ClO4/c1-4-21-16(20)17(3)15(22-17)12-9(2)10-7-5-6-8-11(10)14(19)13(12)18/h5-8,15,19H,4H2,1-3H3
InChIKeyXPFCAAFXXOTZBF-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.90
Rot. Bonds3

About ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate

ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate (PubChem CID 134483801) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate
PubChem CID134483801
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Nameethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(C)OC1c1c(Cl)c(O)c2ccccc2c1C
InChIInChI=1S/C17H17ClO4/c1-4-21-16(20)17(3)15(22-17)12-9(2)10-7-5-6-8-11(10)14(19)13(12)18/h5-8,15,19H,4H2,1-3H3
InChIKeyXPFCAAFXXOTZBF-UHFFFAOYSA-N
XLogP3.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate (CID 134483801) is ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate is CCOC(=O)C1(C)OC1c1c(Cl)c(O)c2ccccc2c1C.
What is the InChIKey of ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate?
The InChIKey is XPFCAAFXXOTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-4-21-16(20)17(3)15(22-17)12-9(2)10-7-5-6-8-11(10)14(19)13(12)18/h5-8,15,19H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate?
ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate has a molecular weight of 320.77 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 134483801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).