(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid

C17H23BO3 — CID 174951146

IUPAC(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCOC1(B(O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H23BO3/c1-2-3-7-14-21-17(18(19)20)12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-12,19-20H,2-3,7,13-14H2,1H3
InChIKeyCJAFTDWYHZYUCU-UHFFFAOYSA-N
MW286.18 g/mol
LogP2.99
Rot. Bonds7

About (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid

(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 174951146) has the molecular formula C17H23BO3 and a molecular weight of 286.18 g/mol. Its IUPAC name is (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID174951146
Molecular FormulaC17H23BO3
Molecular Weight286.18 g/mol
Exact Mass286.17
IUPAC Name(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCOC1(B(O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H23BO3/c1-2-3-7-14-21-17(18(19)20)12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-12,19-20H,2-3,7,13-14H2,1H3
InChIKeyCJAFTDWYHZYUCU-UHFFFAOYSA-N
XLogP2.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537

Frequently Asked Questions

What is the IUPAC name of (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid (CID 174951146) is (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid is CCCCCOC1(B(O)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is CJAFTDWYHZYUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3/c1-2-3-7-14-21-17(18(19)20)12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-12,19-20H,2-3,7,13-14H2,1H3.
What are the key properties of (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 286.18 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 174951146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).