9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate

C29H26N2O6 — CID 171887620

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(N2C(=O)C=CC2=O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H26N2O6/c32-25(28(35)18-9-11-19(12-10-18)31-26(33)13-14-27(31)34)15-16-30-29(36)37-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-14,24-25,28,32,35H,15-17H2,(H,30,36)
InChIKeyWLHPSEIDGQYHCP-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.44
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887620) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887620
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(N2C(=O)C=CC2=O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H26N2O6/c32-25(28(35)18-9-11-19(12-10-18)31-26(33)13-14-27(31)34)15-16-30-29(36)37-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-14,24-25,28,32,35H,15-17H2,(H,30,36)
InChIKeyWLHPSEIDGQYHCP-UHFFFAOYSA-N
XLogP3.44
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]carbamate
CID 171887228
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
CID 171887579
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 171887670
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171887620) is 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(N2C(=O)C=CC2=O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is WLHPSEIDGQYHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c32-25(28(35)18-9-11-19(12-10-18)31-26(33)13-14-27(31)34)15-16-30-29(36)37-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-14,24-25,28,32,35H,15-17H2,(H,30,36).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 498.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).