9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C33H32BNO6 — CID 170811829

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3occc(=O)c3c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C33H32BNO6/c1-32(2)33(3,4)41-34(40-32)22(17-21-13-14-30-27(18-21)29(36)15-16-38-30)19-35-31(37)39-20-28-25-11-7-5-9-23(25)24-10-6-8-12-26(24)28/h5-18,28H,19-20H2,1-4H3,(H,35,37)
InChIKeyMHRGLCFKCHPEKG-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.35
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811829) has the molecular formula C33H32BNO6 and a molecular weight of 549.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-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-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811829
Molecular FormulaC33H32BNO6
Molecular Weight549.43 g/mol
Exact Mass549.23
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3occc(=O)c3c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C33H32BNO6/c1-32(2)33(3,4)41-34(40-32)22(17-21-13-14-30-27(18-21)29(36)15-16-38-30)19-35-31(37)39-20-28-25-11-7-5-9-23(25)24-10-6-8-12-26(24)28/h5-18,28H,19-20H2,1-4H3,(H,35,37)
InChIKeyMHRGLCFKCHPEKG-UHFFFAOYSA-N
XLogP6.35
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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-(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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810738
9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811396
9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811832
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-[3-[3-methyl-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811661
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
CID 170811303

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-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-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811829) is 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-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-(4-oxochromen-6-yl)-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-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3occc(=O)c3c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is MHRGLCFKCHPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BNO6/c1-32(2)33(3,4)41-34(40-32)22(17-21-13-14-30-27(18-21)29(36)15-16-38-30)19-35-31(37)39-20-28-25-11-7-5-9-23(25)24-10-6-8-12-26(24)28/h5-18,28H,19-20H2,1-4H3,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 549.43 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).