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

C26H30N2O5 — CID 118284305

IUPAC4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C26H30N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,21,29H,2-3,10,12-15,17H2,1H3/t21-/m0/s1
InChIKeyNXNCRZFTWGFCTD-NRFANRHFSA-N
MW450.54 g/mol
LogP3.33
Rot. Bonds9

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

4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (PubChem CID 118284305) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
PubChem CID118284305
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C26H30N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,21,29H,2-3,10,12-15,17H2,1H3/t21-/m0/s1
InChIKeyNXNCRZFTWGFCTD-NRFANRHFSA-N
XLogP3.33
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.33
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-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (CID 118284305) is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The InChIKey is NXNCRZFTWGFCTD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,21,29H,2-3,10,12-15,17H2,1H3/t21-/m0/s1.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one has a molecular weight of 450.54 g/mol, XLogP of 3.33, 9 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-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).