1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea

C16H14N2O3 — CID 10684287

IUPAC1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea
SMILESNC(=O)N(O)CC#Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H14N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-4,6,8-10,12,20H,11H2,(H2,17,19)
InChIKeyNONPBBRHJJOOHA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.60
Rot. Bonds3

About 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea

1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea (PubChem CID 10684287) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea
PubChem CID10684287
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea
SMILESNC(=O)N(O)CC#Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H14N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-4,6,8-10,12,20H,11H2,(H2,17,19)
InChIKeyNONPBBRHJJOOHA-UHFFFAOYSA-N
XLogP2.60
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea?
The IUPAC name of 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea (CID 10684287) is 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea is NC(=O)N(O)CC#Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea?
The InChIKey is NONPBBRHJJOOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-4,6,8-10,12,20H,11H2,(H2,17,19).
What are the key properties of 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea?
1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea has a molecular weight of 282.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[3-(3-phenoxyphenyl)prop-2-ynyl]urea is sourced from PubChem (CID 10684287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).