4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one

C27H32N2O5 — CID 118284313

IUPAC4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C27H32N2O5/c1-32-26-17-21(8-11-24(26)33-16-15-28-13-2-3-22(28)18-30)29-14-12-25(27(29)31)34-23-9-6-20(7-10-23)19-4-5-19/h6-12,17,19,22,30H,2-5,13-16,18H2,1H3/t22-/m0/s1
InChIKeyOFLSNCZGSYCOOF-QFIPXVFZSA-N
MW464.56 g/mol
LogP3.72
Rot. Bonds10

About 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one

4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (PubChem CID 118284313) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
PubChem CID118284313
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C27H32N2O5/c1-32-26-17-21(8-11-24(26)33-16-15-28-13-2-3-22(28)18-30)29-14-12-25(27(29)31)34-23-9-6-20(7-10-23)19-4-5-19/h6-12,17,19,22,30H,2-5,13-16,18H2,1H3/t22-/m0/s1
InChIKeyOFLSNCZGSYCOOF-QFIPXVFZSA-N
XLogP3.72
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (CID 118284313) is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The InChIKey is OFLSNCZGSYCOOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-32-26-17-21(8-11-24(26)33-16-15-28-13-2-3-22(28)18-30)29-14-12-25(27(29)31)34-23-9-6-20(7-10-23)19-4-5-19/h6-12,17,19,22,30H,2-5,13-16,18H2,1H3/t22-/m0/s1.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one has a molecular weight of 464.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).