methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate

C21H20F3NO3 — CID 91021745

IUPACmethyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO3/c1-14(2)16-11-9-15(10-12-16)13-18(20(27)28-3)19(26)25(21(22,23)24)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyDVCRKJVAZOQCQL-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate

methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 91021745) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID91021745
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Namemethyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO3/c1-14(2)16-11-9-15(10-12-16)13-18(20(27)28-3)19(26)25(21(22,23)24)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyDVCRKJVAZOQCQL-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 91021745) is methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate is COC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)N(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is DVCRKJVAZOQCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-14(2)16-11-9-15(10-12-16)13-18(20(27)28-3)19(26)25(21(22,23)24)17-7-5-4-6-8-17/h4-14H,1-3H3.
What are the key properties of methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate?
methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 391.39 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 91021745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).