[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C22H21ClFNO4 — CID 7736432

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-22(2,3)15-9-7-14(8-10-15)21(28)25-19(26)13-29-20(27)12-11-16-17(23)5-4-6-18(16)24/h4-12H,13H2,1-3H3,(H,25,26,28)/b12-11+
InChIKeyBLDWRJDSKPVYJW-VAWYXSNFSA-N
MW417.86 g/mol
LogP4.29
Rot. Bonds5

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736432) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736432
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-22(2,3)15-9-7-14(8-10-15)21(28)25-19(26)13-29-20(27)12-11-16-17(23)5-4-6-18(16)24/h4-12H,13H2,1-3H3,(H,25,26,28)/b12-11+
InChIKeyBLDWRJDSKPVYJW-VAWYXSNFSA-N
XLogP4.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736432) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is BLDWRJDSKPVYJW-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-22(2,3)15-9-7-14(8-10-15)21(28)25-19(26)13-29-20(27)12-11-16-17(23)5-4-6-18(16)24/h4-12H,13H2,1-3H3,(H,25,26,28)/b12-11+.
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 417.86 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).