2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone

C33H29FN2O3 — CID 58025820

IUPAC2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone
SMILESCCc1cccc(C2CC(c3ccc(F)cc3)=NC2C(=O)c2ccccc2C)c1OCC(=O)c1ccccn1
InChIInChI=1S/C33H29FN2O3/c1-3-22-10-8-12-26(33(22)39-20-30(37)28-13-6-7-18-35-28)27-19-29(23-14-16-24(34)17-15-23)36-31(27)32(38)25-11-5-4-9-21(25)2/h4-18,27,31H,3,19-20H2,1-2H3
InChIKeyJVQLYPFZWFYUHG-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.58
Rot. Bonds9

About 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone

2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone (PubChem CID 58025820) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone
PubChem CID58025820
Molecular FormulaC33H29FN2O3
Molecular Weight520.60 g/mol
Exact Mass520.22
IUPAC Name2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone
SMILESCCc1cccc(C2CC(c3ccc(F)cc3)=NC2C(=O)c2ccccc2C)c1OCC(=O)c1ccccn1
InChIInChI=1S/C33H29FN2O3/c1-3-22-10-8-12-26(33(22)39-20-30(37)28-13-6-7-18-35-28)27-19-29(23-14-16-24(34)17-15-23)36-31(27)32(38)25-11-5-4-9-21(25)2/h4-18,27,31H,3,19-20H2,1-2H3
InChIKeyJVQLYPFZWFYUHG-UHFFFAOYSA-N
XLogP6.58
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone (CID 58025820) is 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone is CCc1cccc(C2CC(c3ccc(F)cc3)=NC2C(=O)c2ccccc2C)c1OCC(=O)c1ccccn1.
What is the InChIKey of 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone?
The InChIKey is JVQLYPFZWFYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c1-3-22-10-8-12-26(33(22)39-20-30(37)28-13-6-7-18-35-28)27-19-29(23-14-16-24(34)17-15-23)36-31(27)32(38)25-11-5-4-9-21(25)2/h4-18,27,31H,3,19-20H2,1-2H3.
What are the key properties of 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone?
2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone has a molecular weight of 520.60 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone is sourced from PubChem (CID 58025820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).