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

C26H29FN2O4 — CID 118284306

IUPAC4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1
InChIInChI=1S/C26H29FN2O4/c1-31-25-16-21(6-9-23(25)32-15-14-28-12-10-20(27)17-28)29-13-11-24(26(29)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,20H,2-3,10,12-15,17H2,1H3/t20-/m1/s1
InChIKeyMHMJMMVEKXJVCO-HXUWFJFHSA-N
MW452.53 g/mol
LogP4.30
Rot. Bonds9

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

4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (PubChem CID 118284306) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
PubChem CID118284306
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1
InChIInChI=1S/C26H29FN2O4/c1-31-25-16-21(6-9-23(25)32-15-14-28-12-10-20(27)17-28)29-13-11-24(26(29)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,20H,2-3,10,12-15,17H2,1H3/t20-/m1/s1
InChIKeyMHMJMMVEKXJVCO-HXUWFJFHSA-N
XLogP4.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (CID 118284306) is 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The InChIKey is MHMJMMVEKXJVCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-31-25-16-21(6-9-23(25)32-15-14-28-12-10-20(27)17-28)29-13-11-24(26(29)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,11,16,18,20H,2-3,10,12-15,17H2,1H3/t20-/m1/s1.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one has a molecular weight of 452.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).