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

C20H24BClN2O4 — CID 56776853

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H24BClN2O4/c1-19(2)20(3,4)28-21(27-19)13-7-6-8-15(11-13)23-18(25)24-16-12-14(22)9-10-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25)
InChIKeyBUTHGPLEFQCRJL-UHFFFAOYSA-N
MW402.69 g/mol
LogP4.29
Rot. Bonds4

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

1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 56776853) has the molecular formula C20H24BClN2O4 and a molecular weight of 402.69 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID56776853
Molecular FormulaC20H24BClN2O4
Molecular Weight402.69 g/mol
Exact Mass402.15
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H24BClN2O4/c1-19(2)20(3,4)28-21(27-19)13-7-6-8-15(11-13)23-18(25)24-16-12-14(22)9-10-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25)
InChIKeyBUTHGPLEFQCRJL-UHFFFAOYSA-N
XLogP4.29
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 54.29
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

methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 171392953
2-(3-acetamidoanilino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 17480510
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diethoxyphenyl)urea
CID 108875508
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
CID 167531042
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4,6-dimethylpyrimidin-5-yl)urea
CID 122302630
N-(5-chloro-2-methoxyphenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 42911755
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 56776853) is 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is COc1ccc(Cl)cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is BUTHGPLEFQCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BClN2O4/c1-19(2)20(3,4)28-21(27-19)13-7-6-8-15(11-13)23-18(25)24-16-12-14(22)9-10-17(16)26-5/h6-12H,1-5H3,(H2,23,24,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 402.69 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 56776853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).