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

C31H31BFNO5 — CID 170811131

IUPAC9H-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
SMILESCC1(C)OB(C(=Cc2cc(F)cc(C=O)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C31H31BFNO5/c1-30(2)31(3,4)39-32(38-30)22(14-20-13-21(18-35)16-23(33)15-20)17-34-29(36)37-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-16,18,28H,17,19H2,1-4H3,(H,34,36)
InChIKeyFIOCXTRRDGLBSU-UHFFFAOYSA-N
MW527.40 g/mol
LogP6.19
Rot. Bonds7

About 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

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 (PubChem CID 170811131) has the molecular formula C31H31BFNO5 and a molecular weight of 527.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID170811131
Molecular FormulaC31H31BFNO5
Molecular Weight527.40 g/mol
Exact Mass527.23
IUPAC Name9H-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
SMILESCC1(C)OB(C(=Cc2cc(F)cc(C=O)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C31H31BFNO5/c1-30(2)31(3,4)39-32(38-30)22(14-20-13-21(18-35)16-23(33)15-20)17-34-29(36)37-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-16,18,28H,17,19H2,1-4H3,(H,34,36)
InChIKeyFIOCXTRRDGLBSU-UHFFFAOYSA-N
XLogP6.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.40
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810792
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-(3,4-diaminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810894
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-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812141
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-(3-chloro-5-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810812
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-(3-methoxy-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811146
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811096
9H-fluoren-9-ylmethyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(=Cc2cc(F)cc(C=O)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is FIOCXTRRDGLBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BFNO5/c1-30(2)31(3,4)39-32(38-30)22(14-20-13-21(18-35)16-23(33)15-20)17-34-29(36)37-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-16,18,28H,17,19H2,1-4H3,(H,34,36).
What are the key properties of 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?
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 has a molecular weight of 527.40 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170811131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).