2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate

C22H25NO4 — CID 137415699

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
SMILESCC1CCC(c2ccc(/C=C/C(=O)OCCN3C(=O)C=CC3=O)cc2)CC1
InChIInChI=1S/C22H25NO4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-13-22(26)27-15-14-23-20(24)11-12-21(23)25/h4-6,9-13,16,18H,2-3,7-8,14-15H2,1H3/b13-6+
InChIKeyMOSIXUPQWRZBRP-AWNIVKPZSA-N
MW367.45 g/mol
LogP3.46
Rot. Bonds6

About 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate

2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate (PubChem CID 137415699) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
PubChem CID137415699
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
SMILESCC1CCC(c2ccc(/C=C/C(=O)OCCN3C(=O)C=CC3=O)cc2)CC1
InChIInChI=1S/C22H25NO4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-13-22(26)27-15-14-23-20(24)11-12-21(23)25/h4-6,9-13,16,18H,2-3,7-8,14-15H2,1H3/b13-6+
InChIKeyMOSIXUPQWRZBRP-AWNIVKPZSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate (CID 137415699) is 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate is CC1CCC(c2ccc(/C=C/C(=O)OCCN3C(=O)C=CC3=O)cc2)CC1.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The InChIKey is MOSIXUPQWRZBRP-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-13-22(26)27-15-14-23-20(24)11-12-21(23)25/h4-6,9-13,16,18H,2-3,7-8,14-15H2,1H3/b13-6+.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate is sourced from PubChem (CID 137415699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).