[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate

C29H29FN2O5 — CID 123287793

IUPAC[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate
SMILESCCc1ccc(NC(=O)C(OC(C)=O)c2cccc(-c3ccc(F)c(C(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C29H29FN2O5/c1-3-20-7-10-24(11-8-20)31-28(34)27(37-19(2)33)23-6-4-5-21(17-23)22-9-12-26(30)25(18-22)29(35)32-13-15-36-16-14-32/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyXZLKJKZLNBKVSV-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.77
Rot. Bonds7

About [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate

[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate (PubChem CID 123287793) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate
PubChem CID123287793
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate
SMILESCCc1ccc(NC(=O)C(OC(C)=O)c2cccc(-c3ccc(F)c(C(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C29H29FN2O5/c1-3-20-7-10-24(11-8-20)31-28(34)27(37-19(2)33)23-6-4-5-21(17-23)22-9-12-26(30)25(18-22)29(35)32-13-15-36-16-14-32/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyXZLKJKZLNBKVSV-UHFFFAOYSA-N
XLogP4.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate?
The IUPAC name of [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate (CID 123287793) is [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate is CCc1ccc(NC(=O)C(OC(C)=O)c2cccc(-c3ccc(F)c(C(=O)N4CCOCC4)c3)c2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate?
The InChIKey is XZLKJKZLNBKVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-3-20-7-10-24(11-8-20)31-28(34)27(37-19(2)33)23-6-4-5-21(17-23)22-9-12-26(30)25(18-22)29(35)32-13-15-36-16-14-32/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,31,34).
What are the key properties of [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate?
[2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate has a molecular weight of 504.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate is sourced from PubChem (CID 123287793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).