3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide

C28H28N2O5 — CID 91808645

IUPAC3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(N)=O)cc2)o1
InChIInChI=1S/C28H28N2O5/c1-16(2)26(32)24-25(21-7-5-4-6-18(21)11-15-23(29)31)30(28(34)27(24)33)20-12-9-19(10-13-20)22-14-8-17(3)35-22/h4-10,12-14,16,24-25H,11,15H2,1-3H3,(H2,29,31)
InChIKeyGVNLZMCARKJTTK-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.17
Rot. Bonds8

About 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide

3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide (PubChem CID 91808645) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
PubChem CID91808645
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(N)=O)cc2)o1
InChIInChI=1S/C28H28N2O5/c1-16(2)26(32)24-25(21-7-5-4-6-18(21)11-15-23(29)31)30(28(34)27(24)33)20-12-9-19(10-13-20)22-14-8-17(3)35-22/h4-10,12-14,16,24-25H,11,15H2,1-3H3,(H2,29,31)
InChIKeyGVNLZMCARKJTTK-UHFFFAOYSA-N
XLogP4.17
TPSA110.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide?
The IUPAC name of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide (CID 91808645) is 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide?
The canonical SMILES for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide is Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(N)=O)cc2)o1.
What is the InChIKey of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide?
The InChIKey is GVNLZMCARKJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-16(2)26(32)24-25(21-7-5-4-6-18(21)11-15-23(29)31)30(28(34)27(24)33)20-12-9-19(10-13-20)22-14-8-17(3)35-22/h4-10,12-14,16,24-25H,11,15H2,1-3H3,(H2,29,31).
What are the key properties of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide?
3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide has a molecular weight of 472.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide is sourced from PubChem (CID 91808645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).