[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

C22H24ClNO5 — CID 7804216

IUPAC[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-4-6-16-9-10-19(20(11-16)27-3)28-14-22(26)29-13-21(25)24-15(2)17-7-5-8-18(23)12-17/h4-5,7-12,15H,1,6,13-14H2,2-3H3,(H,24,25)/t15-/m1/s1
InChIKeyKSSCWZKRRQZUDX-OAHLLOKOSA-N
MW417.89 g/mol
LogP3.88
Rot. Bonds10

About [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (PubChem CID 7804216) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
PubChem CID7804216
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-4-6-16-9-10-19(20(11-16)27-3)28-14-22(26)29-13-21(25)24-15(2)17-7-5-8-18(23)12-17/h4-5,7-12,15H,1,6,13-14H2,2-3H3,(H,24,25)/t15-/m1/s1
InChIKeyKSSCWZKRRQZUDX-OAHLLOKOSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804098
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 7944732
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804153
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842460
N-benzhydryl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 7714022
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919369
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
N-(1-amino-4-methylpentan-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 119586257
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]propanoic acid
CID 2526838
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535385

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (CID 7804216) is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.
What is the SMILES notation for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The canonical SMILES for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is C=CCc1ccc(OCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)c(OC)c1.
What is the InChIKey of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The InChIKey is KSSCWZKRRQZUDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-6-16-9-10-19(20(11-16)27-3)28-14-22(26)29-13-21(25)24-15(2)17-7-5-8-18(23)12-17/h4-5,7-12,15H,1,6,13-14H2,2-3H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate has a molecular weight of 417.89 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is sourced from PubChem (CID 7804216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).