9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C30H30BBrFNO4 — CID 170812141

IUPAC9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(F)ccc2Br)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C30H30BBrFNO4/c1-29(2)30(3,4)38-31(37-29)20(15-19-16-21(33)13-14-27(19)32)17-34-28(35)36-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26H,17-18H2,1-4H3,(H,34,35)
InChIKeyVSEUQFNFOWJENE-UHFFFAOYSA-N
MW578.29 g/mol
LogP7.14
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812141) has the molecular formula C30H30BBrFNO4 and a molecular weight of 578.29 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812141
Molecular FormulaC30H30BBrFNO4
Molecular Weight578.29 g/mol
Exact Mass577.14
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(F)ccc2Br)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C30H30BBrFNO4/c1-29(2)30(3,4)38-31(37-29)20(15-19-16-21(33)13-14-27(19)32)17-34-28(35)36-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26H,17-18H2,1-4H3,(H,34,35)
InChIKeyVSEUQFNFOWJENE-UHFFFAOYSA-N
XLogP7.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.29
LogP ≤ 57.14
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

9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810819
9H-fluoren-9-ylmethyl N-[3-(5-bromo-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812137
9H-fluoren-9-ylmethyl N-[3-(2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810635
9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811179
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811554
9H-fluoren-9-ylmethyl N-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812206
9H-fluoren-9-ylmethyl N-[3-(5-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810908
9H-fluoren-9-ylmethyl N-[3-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812204
9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170811025
9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 170811050
9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810971
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-5-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811131

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812141) is 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(F)ccc2Br)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is VSEUQFNFOWJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BBrFNO4/c1-29(2)30(3,4)38-31(37-29)20(15-19-16-21(33)13-14-27(19)32)17-34-28(35)36-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26H,17-18H2,1-4H3,(H,34,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 578.29 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).