propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate

C23H30N2O7 — CID 118722021

IUPACpropan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate
SMILESCC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O
InChIInChI=1S/C23H30N2O7/c1-16(2)32-23(29)22-17(4-3-7-25-20(27)5-6-21(25)28)14-18(15-19(22)26)31-13-10-24-8-11-30-12-9-24/h5-6,14-16,26H,3-4,7-13H2,1-2H3
InChIKeyOQSNNIWSHKSCMM-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.53
Rot. Bonds10

About propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate

propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate (PubChem CID 118722021) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate
PubChem CID118722021
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namepropan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate
SMILESCC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O
InChIInChI=1S/C23H30N2O7/c1-16(2)32-23(29)22-17(4-3-7-25-20(27)5-6-21(25)28)14-18(15-19(22)26)31-13-10-24-8-11-30-12-9-24/h5-6,14-16,26H,3-4,7-13H2,1-2H3
InChIKeyOQSNNIWSHKSCMM-UHFFFAOYSA-N
XLogP1.53
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate?
The IUPAC name of propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate (CID 118722021) is propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate?
The canonical SMILES for propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate is CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O.
What is the InChIKey of propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate?
The InChIKey is OQSNNIWSHKSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-16(2)32-23(29)22-17(4-3-7-25-20(27)5-6-21(25)28)14-18(15-19(22)26)31-13-10-24-8-11-30-12-9-24/h5-6,14-16,26H,3-4,7-13H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate?
propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate has a molecular weight of 446.50 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate is sourced from PubChem (CID 118722021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).