[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C22H25NO4 — CID 7861492

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C22H25NO4/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-27-22(25)14-11-17-9-12-18(26-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1
InChIKeyHYIXBMBQNVGXRJ-WSYSLRRZSA-N
MW367.45 g/mol
LogP4.40
Rot. Bonds8

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861492) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861492
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C22H25NO4/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-27-22(25)14-11-17-9-12-18(26-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1
InChIKeyHYIXBMBQNVGXRJ-WSYSLRRZSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.40
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-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953332
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011834
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
(E)-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 707164
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861492) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is HYIXBMBQNVGXRJ-WSYSLRRZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-16(2)19-7-5-6-8-20(19)23-21(24)15-27-22(25)14-11-17-9-12-18(26-3)13-10-17/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b14-11+/t16-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).