(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid

C10H14BClO4 — CID 56776637

IUPAC(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
SMILESCOc1c(Cl)cc(B(O)O)cc1OC(C)C
InChIInChI=1S/C10H14BClO4/c1-6(2)16-9-5-7(11(13)14)4-8(12)10(9)15-3/h4-6,13-14H,1-3H3
InChIKeyZFTCCQQHFRRHQP-UHFFFAOYSA-N
MW244.48 g/mol
LogP0.82
Rot. Bonds4

About (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid

(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid (PubChem CID 56776637) has the molecular formula C10H14BClO4 and a molecular weight of 244.48 g/mol. Its IUPAC name is (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
PubChem CID56776637
Molecular FormulaC10H14BClO4
Molecular Weight244.48 g/mol
Exact Mass244.07
IUPAC Name(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
SMILESCOc1c(Cl)cc(B(O)O)cc1OC(C)C
InChIInChI=1S/C10H14BClO4/c1-6(2)16-9-5-7(11(13)14)4-8(12)10(9)15-3/h4-6,13-14H,1-3H3
InChIKeyZFTCCQQHFRRHQP-UHFFFAOYSA-N
XLogP0.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.48
LogP ≤ 50.82
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

(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
CID 56776635
[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
CID 74788623
3-chloro-4-methoxy-5-propan-2-yloxybenzamide
CID 152687907
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
CID 156686350
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136
1,5-dichloro-2-methoxy-4-propan-2-yloxybenzene
CID 153108822
(3-borono-4-propan-2-yloxyphenyl)boronic acid
CID 5162251
[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
CID 155637480
(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
CID 74889354

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid (CID 56776637) is (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid is COc1c(Cl)cc(B(O)O)cc1OC(C)C.
What is the InChIKey of (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid?
The InChIKey is ZFTCCQQHFRRHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BClO4/c1-6(2)16-9-5-7(11(13)14)4-8(12)10(9)15-3/h4-6,13-14H,1-3H3.
What are the key properties of (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid?
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid has a molecular weight of 244.48 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 56776637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).