[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid

C13H14BClO3 — CID 70640568

IUPAC[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid
SMILESCC1C=C(Oc2ccc(B(O)O)cc2)C=CC1Cl
InChIInChI=1S/C13H14BClO3/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-9,13,16-17H,1H3
InChIKeyODRPNUPAUZKOGZ-UHFFFAOYSA-N
MW264.52 g/mol
LogP1.44
Rot. Bonds3

About [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid

[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid (PubChem CID 70640568) has the molecular formula C13H14BClO3 and a molecular weight of 264.52 g/mol. Its IUPAC name is [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid
PubChem CID70640568
Molecular FormulaC13H14BClO3
Molecular Weight264.52 g/mol
Exact Mass264.07
IUPAC Name[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid
SMILESCC1C=C(Oc2ccc(B(O)O)cc2)C=CC1Cl
InChIInChI=1S/C13H14BClO3/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-9,13,16-17H,1H3
InChIKeyODRPNUPAUZKOGZ-UHFFFAOYSA-N
XLogP1.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.52
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzene, (2-chloroethoxy)-
CID 12156
4-Phenoxyphenylboronic acid
CID 2734377
(3-Chloropropoxy)benzene
CID 76917
4-Ethoxyphenylboronic acid
CID 2734351
3-Ethoxybenzeneboronic acid
CID 2773920
(2-Phenoxyphenyl)boronic acid
CID 2773559
4-Chlorobutyl phenyl ether
CID 75857
(2-Ethoxyphenyl)boronic acid
CID 2734902
4-Isopropoxybenzeneboronic acid
CID 3698726
4-Butoxyphenylboronic Acid
CID 3836310
4-Propoxyphenylboronic Acid
CID 4456490
3-Isopropoxybenzeneboronic acid
CID 5083932

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid?
The IUPAC name of [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid (CID 70640568) is [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid.
What is the SMILES notation for [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid?
The canonical SMILES for [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid is CC1C=C(Oc2ccc(B(O)O)cc2)C=CC1Cl.
What is the InChIKey of [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid?
The InChIKey is ODRPNUPAUZKOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BClO3/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-9,13,16-17H,1H3.
What are the key properties of [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid?
[4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid has a molecular weight of 264.52 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]boronic acid is sourced from PubChem (CID 70640568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).