[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H22ClNO5 — CID 7846010

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)c1OC
InChIInChI=1S/C21H22ClNO5/c1-14(16-8-4-5-9-17(16)22)23-19(24)13-28-20(25)12-11-15-7-6-10-18(26-2)21(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+/t14-/m1/s1
InChIKeyDTOWTCMFHLIHCJ-GCZGRYASSA-N
MW403.86 g/mol
LogP3.79
Rot. Bonds8

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 7846010) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID7846010
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)c1OC
InChIInChI=1S/C21H22ClNO5/c1-14(16-8-4-5-9-17(16)22)23-19(24)13-28-20(25)12-11-15-7-6-10-18(26-2)21(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+/t14-/m1/s1
InChIKeyDTOWTCMFHLIHCJ-GCZGRYASSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883367
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764744
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787083
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872590
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 7846010) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccccc2Cl)c1OC.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DTOWTCMFHLIHCJ-GCZGRYASSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-14(16-8-4-5-9-17(16)22)23-19(24)13-28-20(25)12-11-15-7-6-10-18(26-2)21(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 403.86 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7846010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).