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

C30H34N2O3 — CID 73291735

IUPAC(3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C30H34N2O3/c1-2-23-22-26(12-15-28(23)34-21-20-31-17-6-7-18-31)32-19-16-29(30(32)33)35-27-13-10-25(11-14-27)24-8-4-3-5-9-24/h3-5,8-15,22,29H,2,6-7,16-21H2,1H3/t29-/m0/s1
InChIKeyRXAQLHFQYNZJCP-LJAQVGFWSA-N
MW470.61 g/mol
LogP5.57
Rot. Bonds9

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

(3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 73291735) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID73291735
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C30H34N2O3/c1-2-23-22-26(12-15-28(23)34-21-20-31-17-6-7-18-31)32-19-16-29(30(32)33)35-27-13-10-25(11-14-27)24-8-4-3-5-9-24/h3-5,8-15,22,29H,2,6-7,16-21H2,1H3/t29-/m0/s1
InChIKeyRXAQLHFQYNZJCP-LJAQVGFWSA-N
XLogP5.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 73291735) is (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is RXAQLHFQYNZJCP-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-2-23-22-26(12-15-28(23)34-21-20-31-17-6-7-18-31)32-19-16-29(30(32)33)35-27-13-10-25(11-14-27)24-8-4-3-5-9-24/h3-5,8-15,22,29H,2,6-7,16-21H2,1H3/t29-/m0/s1.
What are the key properties of (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
(3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 470.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 73291735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).