1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea

C18H17FN2O3 — CID 90574611

IUPAC1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2ccccc2F)cc1
InChIInChI=1S/C18H17FN2O3/c1-23-15-10-8-14(9-11-15)21-18(22)20-12-4-5-13-24-17-7-3-2-6-16(17)19/h2-3,6-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyXJGWHGIZNNNCKY-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea

1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea (PubChem CID 90574611) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
PubChem CID90574611
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2ccccc2F)cc1
InChIInChI=1S/C18H17FN2O3/c1-23-15-10-8-14(9-11-15)21-18(22)20-12-4-5-13-24-17-7-3-2-6-16(17)19/h2-3,6-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyXJGWHGIZNNNCKY-UHFFFAOYSA-N
XLogP3.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
CID 90574385
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580583
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
1-[2-(2-fluorophenoxy)ethyl]-3-(4-phenoxyphenyl)urea
CID 112970293
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 90574533
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
CID 90574526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea (CID 90574611) is 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCC#CCOc2ccccc2F)cc1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The InChIKey is XJGWHGIZNNNCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-23-15-10-8-14(9-11-15)21-18(22)20-12-4-5-13-24-17-7-3-2-6-16(17)19/h2-3,6-11H,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea has a molecular weight of 328.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 90574611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).