1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

C23H29BO4 — CID 140866719

IUPAC1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(OC2CC2)c1
InChIInChI=1S/C23H29BO4/c1-21(2)22(3,4)28-24(27-21)18-11-9-16(10-12-18)23(5,25)17-7-6-8-20(15-17)26-19-13-14-19/h6-12,15,19,25H,13-14H2,1-5H3
InChIKeyDEMDCNFGDKPFPA-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.78
Rot. Bonds5

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

1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 140866719) has the molecular formula C23H29BO4 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
PubChem CID140866719
Molecular FormulaC23H29BO4
Molecular Weight380.29 g/mol
Exact Mass380.22
IUPAC Name1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(OC2CC2)c1
InChIInChI=1S/C23H29BO4/c1-21(2)22(3,4)28-24(27-21)18-11-9-16(10-12-18)23(5,25)17-7-6-8-20(15-17)26-19-13-14-19/h6-12,15,19,25H,13-14H2,1-5H3
InChIKeyDEMDCNFGDKPFPA-UHFFFAOYSA-N
XLogP3.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopropyloxyphenyl)-1-phenylethanol
CID 114520749
4-[1-(3-cyclopropyloxyphenyl)-1-hydroxyethyl]phenol
CID 114521016
1-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)ethanol
CID 114520751
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
[2-cyclopropyloxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]phosphane
CID 174098831
1-(tert-butylamino)-2-(3-cyclopropyloxyphenyl)propan-2-ol
CID 114523447
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylethanol
CID 66915395
4-amino-2-(3-cyclopropyloxyphenyl)butan-2-ol
CID 114523428
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The IUPAC name of 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 140866719) is 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is CC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(OC2CC2)c1.
What is the InChIKey of 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The InChIKey is DEMDCNFGDKPFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BO4/c1-21(2)22(3,4)28-24(27-21)18-11-9-16(10-12-18)23(5,25)17-7-6-8-20(15-17)26-19-13-14-19/h6-12,15,19,25H,13-14H2,1-5H3.
What are the key properties of 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 380.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 140866719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).