1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea

C15H19FN2O3 — CID 111475241

IUPAC1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NC(CC)CCO
InChIInChI=1S/C15H19FN2O3/c1-3-9-21-14-10-11(16)5-6-13(14)18-15(20)17-12(4-2)7-8-19/h1,5-6,10,12,19H,4,7-9H2,2H3,(H2,17,18,20)
InChIKeyWBPSIDQZNFZJAM-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.12
Rot. Bonds7

About 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea (PubChem CID 111475241) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea.

Molecular Properties

Compound Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
PubChem CID111475241
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NC(CC)CCO
InChIInChI=1S/C15H19FN2O3/c1-3-9-21-14-10-11(16)5-6-13(14)18-15(20)17-12(4-2)7-8-19/h1,5-6,10,12,19H,4,7-9H2,2H3,(H2,17,18,20)
InChIKeyWBPSIDQZNFZJAM-UHFFFAOYSA-N
XLogP2.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111475245
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231
1-[2-(cyclopropylmethoxy)phenyl]-3-(1-hydroxypentan-3-yl)urea
CID 111453706
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
1-(4-ethoxy-2-methylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453148
1-(4-fluoro-2-methoxyphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473635
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-propoxyphenyl)urea
CID 111453173
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111475239
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea?
The IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea (CID 111475241) is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea.
What is the SMILES notation for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea?
The canonical SMILES for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea is C#CCOc1cc(F)ccc1NC(=O)NC(CC)CCO.
What is the InChIKey of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea?
The InChIKey is WBPSIDQZNFZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-3-9-21-14-10-11(16)5-6-13(14)18-15(20)17-12(4-2)7-8-19/h1,5-6,10,12,19H,4,7-9H2,2H3,(H2,17,18,20).
What are the key properties of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea?
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea has a molecular weight of 294.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea is sourced from PubChem (CID 111475241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).