[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C23H25NO6 — CID 8663551

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1O
InChIInChI=1S/C23H25NO6/c1-23(2,3)17-9-7-16(8-10-17)22(28)24-20(26)14-30-21(27)12-6-15-5-11-18(25)19(13-15)29-4/h5-13,25H,14H2,1-4H3,(H,24,26,28)/b12-6+
InChIKeyOJHVPXMJIPHGQK-WUXMJOGZSA-N
MW411.45 g/mol
LogP3.21
Rot. Bonds6

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 8663551) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID8663551
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1O
InChIInChI=1S/C23H25NO6/c1-23(2,3)17-9-7-16(8-10-17)22(28)24-20(26)14-30-21(27)12-6-15-5-11-18(25)19(13-15)29-4/h5-13,25H,14H2,1-4H3,(H,24,26,28)/b12-6+
InChIKeyOJHVPXMJIPHGQK-WUXMJOGZSA-N
XLogP3.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787992
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8760032
4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7137633
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 8663551) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1O.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is OJHVPXMJIPHGQK-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2,3)17-9-7-16(8-10-17)22(28)24-20(26)14-30-21(27)12-6-15-5-11-18(25)19(13-15)29-4/h5-13,25H,14H2,1-4H3,(H,24,26,28)/b12-6+.
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 411.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).