[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea

C16H14N2O2 — CID 102421213

IUPAC[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
SMILESCOc1ccc(C#Cc2ccccc2NC(N)=O)cc1
InChIInChI=1S/C16H14N2O2/c1-20-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)18-16(17)19/h2-5,7-8,10-11H,1H3,(H3,17,18,19)
InChIKeyALGVIAFBETXINR-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds2

About [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea

[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea (PubChem CID 102421213) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
PubChem CID102421213
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
SMILESCOc1ccc(C#Cc2ccccc2NC(N)=O)cc1
InChIInChI=1S/C16H14N2O2/c1-20-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)18-16(17)19/h2-5,7-8,10-11H,1H3,(H3,17,18,19)
InChIKeyALGVIAFBETXINR-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
[2-(2-trimethylsilylethynyl)phenyl]urea
CID 11299239
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
CID 91367020
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60802229
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
2-[2-(4-methoxyphenyl)ethynyl]benzenediazonium
CID 101251401
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
CID 142840319
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea (CID 102421213) is [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea is COc1ccc(C#Cc2ccccc2NC(N)=O)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea?
The InChIKey is ALGVIAFBETXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)18-16(17)19/h2-5,7-8,10-11H,1H3,(H3,17,18,19).
What are the key properties of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea?
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea has a molecular weight of 266.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea is sourced from PubChem (CID 102421213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).