(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

C28H29NO4 — CID 144585819

IUPAC(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCC1CC1
InChIInChI=1S/C28H29NO4/c1-31-27-19-23(11-14-25(27)32-18-16-20-7-8-20)29-17-15-26(28(29)30)33-24-12-9-22(10-13-24)21-5-3-2-4-6-21/h2-6,9-14,19-20,26H,7-8,15-18H2,1H3/t26-/m1/s1
InChIKeyIERMHVKWMUAAOF-AREMUKBSSA-N
MW443.54 g/mol
LogP5.73
Rot. Bonds9

About (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 144585819) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID144585819
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCC1CC1
InChIInChI=1S/C28H29NO4/c1-31-27-19-23(11-14-25(27)32-18-16-20-7-8-20)29-17-15-26(28(29)30)33-24-12-9-22(10-13-24)21-5-3-2-4-6-21/h2-6,9-14,19-20,26H,7-8,15-18H2,1H3/t26-/m1/s1
InChIKeyIERMHVKWMUAAOF-AREMUKBSSA-N
XLogP5.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 144585819) is (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is COc1cc(N2CC[C@@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCC1CC1.
What is the InChIKey of (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is IERMHVKWMUAAOF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29NO4/c1-31-27-19-23(11-14-25(27)32-18-16-20-7-8-20)29-17-15-26(28(29)30)33-24-12-9-22(10-13-24)21-5-3-2-4-6-21/h2-6,9-14,19-20,26H,7-8,15-18H2,1H3/t26-/m1/s1.
What are the key properties of (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 443.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 144585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).