9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate

C25H19FN2O5 — CID 170461430

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc([N+](=O)[O-])c(O)cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19FN2O5/c26-22-14-24(29)23(28(31)32)13-16(22)7-5-6-12-27-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21,29H,6,12,15H2,(H,27,30)
InChIKeyVYPHNGPGJBTLJQ-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.72
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170461430) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170461430
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc([N+](=O)[O-])c(O)cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19FN2O5/c26-22-14-24(29)23(28(31)32)13-16(22)7-5-6-12-27-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21,29H,6,12,15H2,(H,27,30)
InChIKeyVYPHNGPGJBTLJQ-UHFFFAOYSA-N
XLogP4.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470233

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate (CID 170461430) is 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cc([N+](=O)[O-])c(O)cc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is VYPHNGPGJBTLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c26-22-14-24(29)23(28(31)32)13-16(22)7-5-6-12-27-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21,29H,6,12,15H2,(H,27,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 446.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).