4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid

C20H17NO4 — CID 7571772

IUPAC4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H17NO4/c22-18(12-5-14-3-6-16(7-4-14)20(24)25)15-8-10-17(11-9-15)21-13-1-2-19(21)23/h3-12H,1-2,13H2,(H,24,25)/b12-5+
InChIKeyUSPIQDQGHYKBKJ-LFYBBSHMSA-N
MW335.36 g/mol
LogP3.41
Rot. Bonds5

About 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid

4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid (PubChem CID 7571772) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
PubChem CID7571772
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H17NO4/c22-18(12-5-14-3-6-16(7-4-14)20(24)25)15-8-10-17(11-9-15)21-13-1-2-19(21)23/h3-12H,1-2,13H2,(H,24,25)/b12-5+
InChIKeyUSPIQDQGHYKBKJ-LFYBBSHMSA-N
XLogP3.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 7638070
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646864
4-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-1-enyl]benzoic acid
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4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 7571779
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 36508764
1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646857
4-(2-oxopyrrolidin-1-yl)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 792183
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid (CID 7571772) is 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is USPIQDQGHYKBKJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18(12-5-14-3-6-16(7-4-14)20(24)25)15-8-10-17(11-9-15)21-13-1-2-19(21)23/h3-12H,1-2,13H2,(H,24,25)/b12-5+.
What are the key properties of 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid?
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 7571772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).