1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea

C16H14F2N2O3 — CID 97328706

IUPAC1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea
SMILESC#Cc1cc(F)c(NC(=O)NC[C@](C)(O)c2ccco2)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-3-10-7-11(17)14(12(18)8-10)20-15(21)19-9-16(2,22)13-5-4-6-23-13/h1,4-8,22H,9H2,2H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyPRGCFQIWPHVMOC-INIZCTEOSA-N
MW320.30 g/mol
LogP2.57
Rot. Bonds4

About 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea

1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea (PubChem CID 97328706) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea
PubChem CID97328706
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea
SMILESC#Cc1cc(F)c(NC(=O)NC[C@](C)(O)c2ccco2)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-3-10-7-11(17)14(12(18)8-10)20-15(21)19-9-16(2,22)13-5-4-6-23-13/h1,4-8,22H,9H2,2H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyPRGCFQIWPHVMOC-INIZCTEOSA-N
XLogP2.57
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.57
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-fluorophenyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086010
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
CID 111474174
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71782647
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086013
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 110007216
1-(3-ethylsulfanylphenyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 84584978
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylurea
CID 111473834
N'-(4-chloro-2-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]oxamide
CID 111490885
1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea
CID 97051341
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]urea
CID 95934768
methyl N-[2-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 121085806
N'-(2,3-difluorophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]oxamide
CID 111490867

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea?
The IUPAC name of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea (CID 97328706) is 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea is C#Cc1cc(F)c(NC(=O)NC[C@](C)(O)c2ccco2)c(F)c1.
What is the InChIKey of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea?
The InChIKey is PRGCFQIWPHVMOC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-3-10-7-11(17)14(12(18)8-10)20-15(21)19-9-16(2,22)13-5-4-6-23-13/h1,4-8,22H,9H2,2H3,(H2,19,20,21)/t16-/m0/s1.
What are the key properties of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea?
1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea has a molecular weight of 320.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea is sourced from PubChem (CID 97328706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).