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

C23H25BN2O3 — CID 154703053

IUPAC1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(N(C(N)=O)c3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-12-14-18(15-13-17)26(21(25)27)20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3,(H2,25,27)
InChIKeyXZLPMIRISQQBDN-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.36
Rot. Bonds3

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

1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 154703053) has the molecular formula C23H25BN2O3 and a molecular weight of 388.28 g/mol. Its IUPAC name is 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID154703053
Molecular FormulaC23H25BN2O3
Molecular Weight388.28 g/mol
Exact Mass388.20
IUPAC Name1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCC1(C)OB(c2ccc(N(C(N)=O)c3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-12-14-18(15-13-17)26(21(25)27)20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3,(H2,25,27)
InChIKeyXZLPMIRISQQBDN-UHFFFAOYSA-N
XLogP4.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 154703053) is 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(N(C(N)=O)c3cccc4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is XZLPMIRISQQBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-12-14-18(15-13-17)26(21(25)27)20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3,(H2,25,27).
What are the key properties of 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 388.28 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 154703053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).