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

C32H36BNO5 — CID 170811146

IUPAC9H-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
SMILESCOc1cc(C)cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C32H36BNO5/c1-21-15-22(18-24(16-21)36-6)17-23(33-38-31(2,3)32(4,5)39-33)19-34-30(35)37-20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,29H,19-20H2,1-6H3,(H,34,35)
InChIKeyVFONTXDTLCXDRI-UHFFFAOYSA-N
MW525.45 g/mol
LogP6.56
Rot. Bonds7

About 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

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 (PubChem CID 170811146) has the molecular formula C32H36BNO5 and a molecular weight of 525.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID170811146
Molecular FormulaC32H36BNO5
Molecular Weight525.45 g/mol
Exact Mass525.27
IUPAC Name9H-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
SMILESCOc1cc(C)cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C32H36BNO5/c1-21-15-22(18-24(16-21)36-6)17-23(33-38-31(2,3)32(4,5)39-33)19-34-30(35)37-20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,29H,19-20H2,1-6H3,(H,34,35)
InChIKeyVFONTXDTLCXDRI-UHFFFAOYSA-N
XLogP6.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811142
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-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811145
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-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810947
9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811492
9H-fluoren-9-ylmethyl N-[3-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811002
9H-fluoren-9-ylmethyl N-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810740
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-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810772
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-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 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?
The InChIKey is VFONTXDTLCXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BNO5/c1-21-15-22(18-24(16-21)36-6)17-23(33-38-31(2,3)32(4,5)39-33)19-34-30(35)37-20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,29H,19-20H2,1-6H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 525.45 g/mol, XLogP of 6.56, 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-methoxy-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).