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

C18H16F2N2O3 — CID 90577857

IUPAC1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H16F2N2O3/c1-24-15-7-5-14(6-8-15)22-18(23)21-10-2-3-11-25-17-9-4-13(19)12-16(17)20/h4-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyATSDUQAMVWDHDL-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.18
Rot. Bonds5

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

1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea (PubChem CID 90577857) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
PubChem CID90577857
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H16F2N2O3/c1-24-15-7-5-14(6-8-15)22-18(23)21-10-2-3-11-25-17-9-4-13(19)12-16(17)20/h4-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyATSDUQAMVWDHDL-UHFFFAOYSA-N
XLogP3.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.18
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-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976270
1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
CID 90577622
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea (CID 90577857) is 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCC#CCOc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
The InChIKey is ATSDUQAMVWDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c1-24-15-7-5-14(6-8-15)22-18(23)21-10-2-3-11-25-17-9-4-13(19)12-16(17)20/h4-9,12H,10-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea?
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea has a molecular weight of 346.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 90577857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).