1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea

C22H24BrFN4O5 — CID 71572835

IUPAC1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea
SMILESCOc1ccc(COCC2(C(C)C)NC(=O)N(NC(=O)Nc3ccc(Br)cc3F)C2=O)cc1
InChIInChI=1S/C22H24BrFN4O5/c1-13(2)22(12-33-11-14-4-7-16(32-3)8-5-14)19(29)28(21(31)26-22)27-20(30)25-18-9-6-15(23)10-17(18)24/h4-10,13H,11-12H2,1-3H3,(H,26,31)(H2,25,27,30)
InChIKeyFLVPZLSHTFPQBV-UHFFFAOYSA-N
MW523.36 g/mol
LogP3.80
Rot. Bonds8

About 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea

1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea (PubChem CID 71572835) has the molecular formula C22H24BrFN4O5 and a molecular weight of 523.36 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea
PubChem CID71572835
Molecular FormulaC22H24BrFN4O5
Molecular Weight523.36 g/mol
Exact Mass522.09
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea
SMILESCOc1ccc(COCC2(C(C)C)NC(=O)N(NC(=O)Nc3ccc(Br)cc3F)C2=O)cc1
InChIInChI=1S/C22H24BrFN4O5/c1-13(2)22(12-33-11-14-4-7-16(32-3)8-5-14)19(29)28(21(31)26-22)27-20(30)25-18-9-6-15(23)10-17(18)24/h4-10,13H,11-12H2,1-3H3,(H,26,31)(H2,25,27,30)
InChIKeyFLVPZLSHTFPQBV-UHFFFAOYSA-N
XLogP3.80
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea (CID 71572835) is 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea is COc1ccc(COCC2(C(C)C)NC(=O)N(NC(=O)Nc3ccc(Br)cc3F)C2=O)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea?
The InChIKey is FLVPZLSHTFPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O5/c1-13(2)22(12-33-11-14-4-7-16(32-3)8-5-14)19(29)28(21(31)26-22)27-20(30)25-18-9-6-15(23)10-17(18)24/h4-10,13H,11-12H2,1-3H3,(H,26,31)(H2,25,27,30).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea?
1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea has a molecular weight of 523.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]urea is sourced from PubChem (CID 71572835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).