2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H27BF2O4 — CID 171814083

IUPAC2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)/C=C\C(=C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F
InChIInChI=1S/C21H27BF2O4/c1-14(2)8-9-15(3)13-25-17-11-10-16(12-18(17)26-19(23)24)22-27-20(4,5)21(6,7)28-22/h8-12,19H,1,3,13H2,2,4-7H3/b9-8-
InChIKeyQFWNQCJAHKQSRF-HJWRWDBZSA-N
MW392.25 g/mol
LogP4.65
Rot. Bonds8

About 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171814083) has the molecular formula C21H27BF2O4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171814083
Molecular FormulaC21H27BF2O4
Molecular Weight392.25 g/mol
Exact Mass392.20
IUPAC Name2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)/C=C\C(=C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F
InChIInChI=1S/C21H27BF2O4/c1-14(2)8-9-15(3)13-25-17-11-10-16(12-18(17)26-19(23)24)22-27-20(4,5)21(6,7)28-22/h8-12,19H,1,3,13H2,2,4-7H3/b9-8-
InChIKeyQFWNQCJAHKQSRF-HJWRWDBZSA-N
XLogP4.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71238325
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 161196453
3-(difluoromethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131618120
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 68673730

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171814083) is 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(C)/C=C\C(=C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QFWNQCJAHKQSRF-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H27BF2O4/c1-14(2)8-9-15(3)13-25-17-11-10-16(12-18(17)26-19(23)24)22-27-20(4,5)21(6,7)28-22/h8-12,19H,1,3,13H2,2,4-7H3/b9-8-.
What are the key properties of 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 392.25 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171814083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).