(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

C22H21NO5 — CID 5348220

IUPAC(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(C2CC(=O)N(c3cccc(/C=C/C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-14(2)28-18-9-7-16(8-10-18)19-13-20(24)23(22(19)27)17-5-3-4-15(12-17)6-11-21(25)26/h3-12,14,19H,13H2,1-2H3,(H,25,26)/b11-6+
InChIKeyRNOHQMKLDRGJKS-IZZDOVSWSA-N
MW379.41 g/mol
LogP3.62
Rot. Bonds6

About (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 5348220) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID5348220
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(C2CC(=O)N(c3cccc(/C=C/C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-14(2)28-18-9-7-16(8-10-18)19-13-20(24)23(22(19)27)17-5-3-4-15(12-17)6-11-21(25)26/h3-12,14,19H,13H2,1-2H3,(H,25,26)/b11-6+
InChIKeyRNOHQMKLDRGJKS-IZZDOVSWSA-N
XLogP3.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (CID 5348220) is (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is CC(C)Oc1ccc(C2CC(=O)N(c3cccc(/C=C/C(=O)O)c3)C2=O)cc1.
What is the InChIKey of (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is RNOHQMKLDRGJKS-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(2)28-18-9-7-16(8-10-18)19-13-20(24)23(22(19)27)17-5-3-4-15(12-17)6-11-21(25)26/h3-12,14,19H,13H2,1-2H3,(H,25,26)/b11-6+.
What are the key properties of (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5348220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).