2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate

C27H27ClN2O5 — CID 43887770

IUPAC2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-19(35-24-10-6-5-9-23(24)28)27(33)30-22-13-11-21(12-14-22)29-25(31)15-16-26(32)34-18-17-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,31)(H,30,33)
InChIKeyYFEOSMYDNKWMJC-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.25
Rot. Bonds11

About 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate

2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate (PubChem CID 43887770) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate
PubChem CID43887770
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-19(35-24-10-6-5-9-23(24)28)27(33)30-22-13-11-21(12-14-22)29-25(31)15-16-26(32)34-18-17-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,31)(H,30,33)
InChIKeyYFEOSMYDNKWMJC-UHFFFAOYSA-N
XLogP5.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate with MolForge

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Related Compounds

2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
2-(2-chlorophenoxy)-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]propanamide
CID 54780661
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
CID 43887896
2-(2-chlorophenoxy)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 43915055
2-(2-chlorophenoxy)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanamide
CID 43887894
2-(2-chlorophenoxy)-N-[4-[[2-(2-methylphenoxy)acetyl]amino]phenyl]propanamide
CID 43887713
N-[3-(4-bromoanilino)-3-oxopropyl]-2-(2-chlorophenoxy)propanamide
CID 55952611
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
(2R)-2-(2-chlorophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 2168216
2-(2-chlorophenoxy)-N-[4-[[2-(3-ethylphenoxy)acetyl]amino]phenyl]propanamide
CID 43912205
(2S)-2-(2-chlorophenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 8757745

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate (CID 43887770) is 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate is CC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate?
The InChIKey is YFEOSMYDNKWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-19(35-24-10-6-5-9-23(24)28)27(33)30-22-13-11-21(12-14-22)29-25(31)15-16-26(32)34-18-17-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate?
2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate has a molecular weight of 494.98 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate is sourced from PubChem (CID 43887770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).