propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate

C18H19NO6 — CID 118722018

IUPACpropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate
SMILESCOc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H19NO6/c1-11(2)25-18(23)17-12(9-13(24-3)10-14(17)20)5-4-8-19-15(21)6-7-16(19)22/h4-7,9-11,20H,8H2,1-3H3/b5-4+
InChIKeyGVXKCJBXMDSSDN-SNAWJCMRSA-N
MW345.35 g/mol
LogP1.90
Rot. Bonds6

About propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate

propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate (PubChem CID 118722018) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate
PubChem CID118722018
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namepropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate
SMILESCOc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIInChI=1S/C18H19NO6/c1-11(2)25-18(23)17-12(9-13(24-3)10-14(17)20)5-4-8-19-15(21)6-7-16(19)22/h4-7,9-11,20H,8H2,1-3H3/b5-4+
InChIKeyGVXKCJBXMDSSDN-SNAWJCMRSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate?
The IUPAC name of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate (CID 118722018) is propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate.
What is the SMILES notation for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate?
The canonical SMILES for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate is COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1.
What is the InChIKey of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate?
The InChIKey is GVXKCJBXMDSSDN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11(2)25-18(23)17-12(9-13(24-3)10-14(17)20)5-4-8-19-15(21)6-7-16(19)22/h4-7,9-11,20H,8H2,1-3H3/b5-4+.
What are the key properties of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate?
propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate has a molecular weight of 345.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 118722018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).