9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate

C26H23F3N2O6 — CID 171887598

IUPAC9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F3N2O6/c27-26(28,29)16-11-15(12-17(13-16)31(35)36)24(33)23(32)9-10-30-25(34)37-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,32-33H,9-10,14H2,(H,30,34)
InChIKeyGHWGMXNHOGTYOI-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.94
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate (PubChem CID 171887598) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
PubChem CID171887598
Molecular FormulaC26H23F3N2O6
Molecular Weight516.47 g/mol
Exact Mass516.15
IUPAC Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F3N2O6/c27-26(28,29)16-11-15(12-17(13-16)31(35)36)24(33)23(32)9-10-30-25(34)37-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,32-33H,9-10,14H2,(H,30,34)
InChIKeyGHWGMXNHOGTYOI-UHFFFAOYSA-N
XLogP4.94
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887507
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171887038
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887630
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887354
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(2,2,2-trifluoroacetyl)phenyl]butyl]carbamate
CID 171887501
9H-fluoren-9-ylmethyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170835049
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate (CID 171887598) is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate is O=C(NCCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The InChIKey is GHWGMXNHOGTYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c27-26(28,29)16-11-15(12-17(13-16)31(35)36)24(33)23(32)9-10-30-25(34)37-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,32-33H,9-10,14H2,(H,30,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate?
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate has a molecular weight of 516.47 g/mol, XLogP of 4.94, 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-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate is sourced from PubChem (CID 171887598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).