(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide

C15H17BrClFN2O3 — CID 118612688

IUPAC(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(Cl)c(Br)c1F
InChIInChI=1S/C15H17BrClFN2O3/c1-15(2,3)8-7-9(13(18)11(16)12(8)17)19-14(22)20-10(21)5-6-23-4/h5-7H,1-4H3,(H2,19,20,21,22)/b6-5+
InChIKeyNUHBNEIDINFTDU-AATRIKPKSA-N
MW407.67 g/mol
LogP4.35
Rot. Bonds3

About (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide

(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide (PubChem CID 118612688) has the molecular formula C15H17BrClFN2O3 and a molecular weight of 407.67 g/mol. Its IUPAC name is (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide
PubChem CID118612688
Molecular FormulaC15H17BrClFN2O3
Molecular Weight407.67 g/mol
Exact Mass406.01
IUPAC Name(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(Cl)c(Br)c1F
InChIInChI=1S/C15H17BrClFN2O3/c1-15(2,3)8-7-9(13(18)11(16)12(8)17)19-14(22)20-10(21)5-6-23-4/h5-7H,1-4H3,(H2,19,20,21,22)/b6-5+
InChIKeyNUHBNEIDINFTDU-AATRIKPKSA-N
XLogP4.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 144982494
(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide;ethane
CID 144982493
methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
CID 77220223
methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904271
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069957
1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea
CID 169074986
6-bromo-4-tert-butyl-3-chloro-2-fluorophenol
CID 169256345
N-(2-bromo-5-tert-butyl-4-chlorophenyl)acetamide
CID 151119014
2-bromo-1,3,5-tritert-butyl-4-fluorobenzene
CID 71355768
N-(2-tert-butylphenyl)-N',N'-diethyloxamide
CID 47335864
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
CID 10041094

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide?
The IUPAC name of (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide (CID 118612688) is (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide is CO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(Cl)c(Br)c1F.
What is the InChIKey of (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide?
The InChIKey is NUHBNEIDINFTDU-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17BrClFN2O3/c1-15(2,3)8-7-9(13(18)11(16)12(8)17)19-14(22)20-10(21)5-6-23-4/h5-7H,1-4H3,(H2,19,20,21,22)/b6-5+.
What are the key properties of (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide?
(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide has a molecular weight of 407.67 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 118612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).