methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate

C18H15ClO6 — CID 71497233

IUPACmethyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
SMILESCOC(=O)/C(=C\c1ccccc1Cl)Oc1cccc(C(=O)OC)c1O
InChIInChI=1S/C18H15ClO6/c1-23-17(21)12-7-5-9-14(16(12)20)25-15(18(22)24-2)10-11-6-3-4-8-13(11)19/h3-10,20H,1-2H3/b15-10+
InChIKeyYGDOKUQJZGKZMY-XNTDXEJSSA-N
MW362.77 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate

methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate (PubChem CID 71497233) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
PubChem CID71497233
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Namemethyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
SMILESCOC(=O)/C(=C\c1ccccc1Cl)Oc1cccc(C(=O)OC)c1O
InChIInChI=1S/C18H15ClO6/c1-23-17(21)12-7-5-9-14(16(12)20)25-15(18(22)24-2)10-11-6-3-4-8-13(11)19/h3-10,20H,1-2H3/b15-10+
InChIKeyYGDOKUQJZGKZMY-XNTDXEJSSA-N
XLogP3.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate (CID 71497233) is methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate is COC(=O)/C(=C\c1ccccc1Cl)Oc1cccc(C(=O)OC)c1O.
What is the InChIKey of methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The InChIKey is YGDOKUQJZGKZMY-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15ClO6/c1-23-17(21)12-7-5-9-14(16(12)20)25-15(18(22)24-2)10-11-6-3-4-8-13(11)19/h3-10,20H,1-2H3/b15-10+.
What are the key properties of methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate is sourced from PubChem (CID 71497233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).