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

C27H26N2O4 — CID 171886696

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C#N)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H26N2O4/c1-17-10-11-18(15-28)23(14-17)26(31)25(30)12-13-29-27(32)33-16-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-11,14,24-26,30-31H,12-13,16H2,1H3,(H,29,32)
InChIKeyJBYGXGYIDGYWRN-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.19
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886696) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886696
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C#N)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H26N2O4/c1-17-10-11-18(15-28)23(14-17)26(31)25(30)12-13-29-27(32)33-16-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-11,14,24-26,30-31H,12-13,16H2,1H3,(H,29,32)
InChIKeyJBYGXGYIDGYWRN-UHFFFAOYSA-N
XLogP4.19
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
9H-fluoren-9-ylmethyl N-[3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834210
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylthiophen-3-yl)butyl]carbamate
CID 171886024
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171887048
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887189

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171886696) is 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C#N)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is JBYGXGYIDGYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-10-11-18(15-28)23(14-17)26(31)25(30)12-13-29-27(32)33-16-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-11,14,24-26,30-31H,12-13,16H2,1H3,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).