(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one

C19H16ClF2NO3 — CID 147416214

IUPAC(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one
SMILESO=C(CCc1ccc(F)c(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClF2NO3/c20-16-14(21)8-6-12(17(16)22)7-9-15(24)19(26)10-11-23(18(19)25)13-4-2-1-3-5-13/h1-6,8,26H,7,9-11H2/t19-/m0/s1
InChIKeyDROSZIOVPBJOJO-IBGZPJMESA-N
MW379.79 g/mol
LogP3.29
Rot. Bonds5

About (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one

(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one (PubChem CID 147416214) has the molecular formula C19H16ClF2NO3 and a molecular weight of 379.79 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one
PubChem CID147416214
Molecular FormulaC19H16ClF2NO3
Molecular Weight379.79 g/mol
Exact Mass379.08
IUPAC Name(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one
SMILESO=C(CCc1ccc(F)c(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClF2NO3/c20-16-14(21)8-6-12(17(16)22)7-9-15(24)19(26)10-11-23(18(19)25)13-4-2-1-3-5-13/h1-6,8,26H,7,9-11H2/t19-/m0/s1
InChIKeyDROSZIOVPBJOJO-IBGZPJMESA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one (CID 147416214) is (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one is O=C(CCc1ccc(F)c(Cl)c1F)[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one?
The InChIKey is DROSZIOVPBJOJO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16ClF2NO3/c20-16-14(21)8-6-12(17(16)22)7-9-15(24)19(26)10-11-23(18(19)25)13-4-2-1-3-5-13/h1-6,8,26H,7,9-11H2/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one?
(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one has a molecular weight of 379.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 147416214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).