4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C44H54N2O6 — CID 162202770

IUPAC4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C=C2CCCCC2)cc1.O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C\C=C2CCCCC2)cc1
InChIInChI=1S/2C22H27NO3/c2*24-21-14-13-20(8-4-7-17-5-2-1-3-6-17)23(21)16-15-18-9-11-19(12-10-18)22(25)26/h2*4,7-12,20H,1-3,5-6,13-16H2,(H,25,26)/b8-4+;8-4-/t2*20-/m00/s1
InChIKeyZRUMEZYGZMWACY-JVTCCMCESA-N
MW706.92 g/mol
LogP8.73
Rot. Bonds12

About 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 162202770) has the molecular formula C44H54N2O6 and a molecular weight of 706.92 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID162202770
Molecular FormulaC44H54N2O6
Molecular Weight706.92 g/mol
Exact Mass706.40
IUPAC Name4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C=C2CCCCC2)cc1.O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C\C=C2CCCCC2)cc1
InChIInChI=1S/2C22H27NO3/c2*24-21-14-13-20(8-4-7-17-5-2-1-3-6-17)23(21)16-15-18-9-11-19(12-10-18)22(25)26/h2*4,7-12,20H,1-3,5-6,13-16H2,(H,25,26)/b8-4+;8-4-/t2*20-/m00/s1
InChIKeyZRUMEZYGZMWACY-JVTCCMCESA-N
XLogP8.73
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10317723
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 162202770) is 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C=C2CCCCC2)cc1.O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C\C=C2CCCCC2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is ZRUMEZYGZMWACY-JVTCCMCESA-N. The full InChI is InChI=1S/2C22H27NO3/c2*24-21-14-13-20(8-4-7-17-5-2-1-3-6-17)23(21)16-15-18-9-11-19(12-10-18)22(25)26/h2*4,7-12,20H,1-3,5-6,13-16H2,(H,25,26)/b8-4+;8-4-/t2*20-/m00/s1.
What are the key properties of 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 706.92 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 162202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).