2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid

C24H26ClNO4 — CID 10137386

IUPAC2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H26ClNO4/c25-20-6-2-5-19(14-20)15-22(27)9-7-21-8-10-23(28)26(21)12-11-17-3-1-4-18(13-17)16-24(29)30/h1-7,9,13-14,21-22,27H,8,10-12,15-16H2,(H,29,30)/b9-7+/t21-,22+/m0/s1
InChIKeyUWSCJMNTBCHLKW-ORMBLBCUSA-N
MW427.93 g/mol
LogP3.66
Rot. Bonds9

About 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid

2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid (PubChem CID 10137386) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid
PubChem CID10137386
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H26ClNO4/c25-20-6-2-5-19(14-20)15-22(27)9-7-21-8-10-23(28)26(21)12-11-17-3-1-4-18(13-17)16-24(29)30/h1-7,9,13-14,21-22,27H,8,10-12,15-16H2,(H,29,30)/b9-7+/t21-,22+/m0/s1
InChIKeyUWSCJMNTBCHLKW-ORMBLBCUSA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid (CID 10137386) is 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid is O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid?
The InChIKey is UWSCJMNTBCHLKW-ORMBLBCUSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-20-6-2-5-19(14-20)15-22(27)9-7-21-8-10-23(28)26(21)12-11-17-3-1-4-18(13-17)16-24(29)30/h1-7,9,13-14,21-22,27H,8,10-12,15-16H2,(H,29,30)/b9-7+/t21-,22+/m0/s1.
What are the key properties of 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid?
2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid has a molecular weight of 427.93 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 10137386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).