[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C22H23F2NO4 — CID 7996423

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1C
InChIInChI=1S/C22H23F2NO4/c1-14-4-8-18(12-15(14)2)16(3)25-20(26)13-28-21(27)11-7-17-5-9-19(10-6-17)29-22(23)24/h4-12,16,22H,13H2,1-3H3,(H,25,26)/b11-7+/t16-/m0/s1
InChIKeyCYUFQTYNQICJDH-BPLPYTOXSA-N
MW403.43 g/mol
LogP4.34
Rot. Bonds8

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7996423) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7996423
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1C
InChIInChI=1S/C22H23F2NO4/c1-14-4-8-18(12-15(14)2)16(3)25-20(26)13-28-21(27)11-7-17-5-9-19(10-6-17)29-22(23)24/h4-12,16,22H,13H2,1-3H3,(H,25,26)/b11-7+/t16-/m0/s1
InChIKeyCYUFQTYNQICJDH-BPLPYTOXSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882352
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186637
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673986
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996930
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9107021
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7996423) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is Cc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is CYUFQTYNQICJDH-BPLPYTOXSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-14-4-8-18(12-15(14)2)16(3)25-20(26)13-28-21(27)11-7-17-5-9-19(10-6-17)29-22(23)24/h4-12,16,22H,13H2,1-3H3,(H,25,26)/b11-7+/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 403.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7996423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).