9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate

C24H20F2N2O6 — CID 170834865

IUPAC9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20F2N2O6/c25-19-10-21(28(32)33)20(26)9-17(19)23(30)22(29)11-27-24(31)34-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18,22-23,29-30H,11-12H2,(H,27,31)
InChIKeySETZCBZDJXHVKA-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.81
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834865) has the molecular formula C24H20F2N2O6 and a molecular weight of 470.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834865
Molecular FormulaC24H20F2N2O6
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20F2N2O6/c25-19-10-21(28(32)33)20(26)9-17(19)23(30)22(29)11-27-24(31)34-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18,22-23,29-30H,11-12H2,(H,27,31)
InChIKeySETZCBZDJXHVKA-UHFFFAOYSA-N
XLogP3.81
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.81
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

methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
CID 170835177
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834593
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834543
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
CID 170835132
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 170834865) is 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is SETZCBZDJXHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O6/c25-19-10-21(28(32)33)20(26)9-17(19)23(30)22(29)11-27-24(31)34-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18,22-23,29-30H,11-12H2,(H,27,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 470.43 g/mol, XLogP of 3.81, 7 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-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).