methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

C23H25ClFNO5 — CID 59607688

IUPACmethyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-18(26-21(27)10-11-22(28)30-2)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)24/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyIKXSCVAPQZHUCH-GOSISDBHSA-N
MW449.91 g/mol
LogP4.08
Rot. Bonds10

About methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 59607688) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID59607688
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Namemethyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-18(26-21(27)10-11-22(28)30-2)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)24/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyIKXSCVAPQZHUCH-GOSISDBHSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (CID 59607688) is methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is IKXSCVAPQZHUCH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-18(26-21(27)10-11-22(28)30-2)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)24/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,26,27)/t18-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 449.91 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).