1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea

C20H24BFN2O4 — CID 171392953

IUPAC1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C20H24BFN2O4/c1-19(2)20(3,4)28-21(27-19)14-11-10-13(12-15(14)22)23-18(25)24-16-8-6-7-9-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25)
InChIKeyBEOMSQWGNMKUKX-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea

1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 171392953) has the molecular formula C20H24BFN2O4 and a molecular weight of 386.23 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
PubChem CID171392953
Molecular FormulaC20H24BFN2O4
Molecular Weight386.23 g/mol
Exact Mass386.18
IUPAC Name1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C20H24BFN2O4/c1-19(2)20(3,4)28-21(27-19)14-11-10-13(12-15(14)22)23-18(25)24-16-8-6-7-9-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25)
InChIKeyBEOMSQWGNMKUKX-UHFFFAOYSA-N
XLogP3.78
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
1-(3-cyano-4-fluorophenyl)-3-(2-methoxyphenyl)urea
CID 62315446
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
CID 168763596
CID 168763596
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
2-(4-fluoroanilino)-N-(2-methoxyphenyl)propanamide
CID 46757748
1-(2,3-dihydro-1H-indol-5-yl)-3-(2-methoxyphenyl)urea
CID 63252912
1-N-(3,4-difluorophenyl)-3-N-(2-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057618
1-(4-fluoro-2-iodophenyl)-3-(2-methoxyphenyl)urea
CID 79766487
N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxo-1-phenylpyridine-3-carboxamide
CID 140810623
1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
CID 167531042

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea (CID 171392953) is 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is BEOMSQWGNMKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFN2O4/c1-19(2)20(3,4)28-21(27-19)14-11-10-13(12-15(14)22)23-18(25)24-16-8-6-7-9-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 386.23 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 171392953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).