1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea

C20H19FN2O2 — CID 90577073

IUPAC1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
SMILESC=CCc1ccccc1OCC#CCNC(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O2/c1-2-9-16-10-3-6-13-19(16)25-15-8-7-14-22-20(24)23-18-12-5-4-11-17(18)21/h2-6,10-13H,1,9,14-15H2,(H2,22,23,24)
InChIKeyPBFGLVAXYAANRA-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.76
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea

1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea (PubChem CID 90577073) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
PubChem CID90577073
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
SMILESC=CCc1ccccc1OCC#CCNC(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O2/c1-2-9-16-10-3-6-13-19(16)25-15-8-7-14-22-20(24)23-18-12-5-4-11-17(18)21/h2-6,10-13H,1,9,14-15H2,(H2,22,23,24)
InChIKeyPBFGLVAXYAANRA-UHFFFAOYSA-N
XLogP3.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 90576981
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
CID 90577055
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea (CID 90577073) is 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea is C=CCc1ccccc1OCC#CCNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea?
The InChIKey is PBFGLVAXYAANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-2-9-16-10-3-6-13-19(16)25-15-8-7-14-22-20(24)23-18-12-5-4-11-17(18)21/h2-6,10-13H,1,9,14-15H2,(H2,22,23,24).
What are the key properties of 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea?
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea has a molecular weight of 338.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90577073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).