1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea

C21H18BrCl3F3N3O2 — CID 75202475

IUPAC1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H18BrCl3F3N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32)/b7-5+
InChIKeyIQMSMMIIVROVAK-FNORWQNLSA-N
MW587.65 g/mol
LogP7.07
Rot. Bonds5

About 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea

1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea (PubChem CID 75202475) has the molecular formula C21H18BrCl3F3N3O2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
PubChem CID75202475
Molecular FormulaC21H18BrCl3F3N3O2
Molecular Weight587.65 g/mol
Exact Mass584.96
IUPAC Name1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H18BrCl3F3N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32)/b7-5+
InChIKeyIQMSMMIIVROVAK-FNORWQNLSA-N
XLogP7.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The IUPAC name of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea (CID 75202475) is 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea is CCNC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The InChIKey is IQMSMMIIVROVAK-FNORWQNLSA-N. The full InChI is InChI=1S/C21H18BrCl3F3N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32)/b7-5+.
What are the key properties of 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea has a molecular weight of 587.65 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea is sourced from PubChem (CID 75202475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).