[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid

C20H22BNO3 — CID 152813571

IUPAC[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid
SMILESO=C(C1=CCC(B(O)O)C=C1)N(CC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C20H22BNO3/c23-20(17-11-13-18(14-12-17)21(24)25)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-3,5-7,9-13,18,24-25H,4,8,14-15H2
InChIKeySRVLVNWMIJIOJF-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.03
Rot. Bonds5

About [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid

[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 152813571) has the molecular formula C20H22BNO3 and a molecular weight of 335.21 g/mol. Its IUPAC name is [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID152813571
Molecular FormulaC20H22BNO3
Molecular Weight335.21 g/mol
Exact Mass335.17
IUPAC Name[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid
SMILESO=C(C1=CCC(B(O)O)C=C1)N(CC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C20H22BNO3/c23-20(17-11-13-18(14-12-17)21(24)25)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-3,5-7,9-13,18,24-25H,4,8,14-15H2
InChIKeySRVLVNWMIJIOJF-UHFFFAOYSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4686994
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1-N,1-N'-dibenzyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108974862
hydroxymethyl(phenyl)carbamic acid
CID 69165687
N,N-dibenzyl-6-hydroxycyclohexa-1,3-diene-1-carboxamide
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(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6969329
1-N'-benzyl-1-N-[(4-methylphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108975315
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
N-benzyl-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 108991209
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
5-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-N-[2-(4-hydroxycyclohexa-2,4-dien-1-yl)ethyl]-4-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 89468518

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid (CID 152813571) is [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid is O=C(C1=CCC(B(O)O)C=C1)N(CC1=CC=CCC1)c1ccccc1.
What is the InChIKey of [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is SRVLVNWMIJIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO3/c23-20(17-11-13-18(14-12-17)21(24)25)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-3,5-7,9-13,18,24-25H,4,8,14-15H2.
What are the key properties of [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid?
[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 335.21 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 152813571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).