1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea

C18H19BrClFN2O2 — CID 108882550

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)NCCc1ccc(F)cc1
InChIInChI=1S/C18H19BrClFN2O2/c19-14-4-7-17(16(20)12-14)25-11-1-9-22-18(24)23-10-8-13-2-5-15(21)6-3-13/h2-7,12H,1,8-11H2,(H2,22,23,24)
InChIKeyQUYCVRLKNMQGIQ-UHFFFAOYSA-N
MW429.72 g/mol
LogP4.55
Rot. Bonds8

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 108882550) has the molecular formula C18H19BrClFN2O2 and a molecular weight of 429.72 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID108882550
Molecular FormulaC18H19BrClFN2O2
Molecular Weight429.72 g/mol
Exact Mass428.03
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)NCCc1ccc(F)cc1
InChIInChI=1S/C18H19BrClFN2O2/c19-14-4-7-17(16(20)12-14)25-11-1-9-22-18(24)23-10-8-13-2-5-15(21)6-3-13/h2-7,12H,1,8-11H2,(H2,22,23,24)
InChIKeyQUYCVRLKNMQGIQ-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112976989
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 112976999
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7975078

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 108882550) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCCOc1ccc(Br)cc1Cl)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is QUYCVRLKNMQGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN2O2/c19-14-4-7-17(16(20)12-14)25-11-1-9-22-18(24)23-10-8-13-2-5-15(21)6-3-13/h2-7,12H,1,8-11H2,(H2,22,23,24).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 429.72 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 108882550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).