(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

C29H32N2O4 — CID 118284274

IUPAC(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H32N2O4/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22/h2-4,7-14,21,27H,5-6,15-20H2,1H3/t27-/m0/s1
InChIKeyQXWLILWORIGJCR-MHZLTWQESA-N
MW472.59 g/mol
LogP5.02
Rot. Bonds9

About (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 118284274) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID118284274
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H32N2O4/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22/h2-4,7-14,21,27H,5-6,15-20H2,1H3/t27-/m0/s1
InChIKeyQXWLILWORIGJCR-MHZLTWQESA-N
XLogP5.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 118284274) is (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is COc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is QXWLILWORIGJCR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-33-28-21-24(11-14-26(28)34-20-19-30-16-5-6-17-30)31-18-15-27(29(31)32)35-25-12-9-23(10-13-25)22-7-3-2-4-8-22/h2-4,7-14,21,27H,5-6,15-20H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
(3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 472.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 118284274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).