9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

C26H26BrNO4 — CID 171887700

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO4/c1-16-10-11-17(27)14-22(16)25(30)24(29)12-13-28-26(31)32-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,14,23-25,29-30H,12-13,15H2,1H3,(H,28,31)
InChIKeyBFKWXTGGXRJQPV-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.08
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887700) has the molecular formula C26H26BrNO4 and a molecular weight of 496.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887700
Molecular FormulaC26H26BrNO4
Molecular Weight496.40 g/mol
Exact Mass495.10
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO4/c1-16-10-11-17(27)14-22(16)25(30)24(29)12-13-28-26(31)32-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,14,23-25,29-30H,12-13,15H2,1H3,(H,28,31)
InChIKeyBFKWXTGGXRJQPV-UHFFFAOYSA-N
XLogP5.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887754
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887189
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylthiophen-3-yl)butyl]carbamate
CID 171886024
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3-methylthiophen-2-yl)butyl]carbamate
CID 171886026
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171887700) is 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is BFKWXTGGXRJQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO4/c1-16-10-11-17(27)14-22(16)25(30)24(29)12-13-28-26(31)32-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,14,23-25,29-30H,12-13,15H2,1H3,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 496.40 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).