9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate

C25H21FN2O4 — CID 169470197

IUPAC9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cc(F)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21FN2O4/c1-16-13-23(26)17(14-24(16)28(30)31)7-6-12-27-25(29)32-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,29)
InChIKeyOBOHWHABUUVYEY-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.59
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169470197) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169470197
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cc(F)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21FN2O4/c1-16-13-23(26)17(14-24(16)28(30)31)7-6-12-27-25(29)32-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,29)
InChIKeyOBOHWHABUUVYEY-UHFFFAOYSA-N
XLogP5.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470233
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169470486
9H-fluoren-9-ylmethyl N-[3-(4-amino-2,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469609
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enyl]carbamate
CID 169469374
9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470492
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
CID 169469927
9H-fluoren-9-ylmethyl N-[3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 169469367
9H-fluoren-9-ylmethyl N-[3-(2-cyano-4,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469951
9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)prop-2-enyl]carbamate
CID 169469501
9H-fluoren-9-ylmethyl N-[3-(4-hydroxy-2-methylphenyl)prop-2-enyl]carbamate
CID 169469151
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169469085

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate (CID 169470197) is 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate is Cc1cc(F)c(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is OBOHWHABUUVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-16-13-23(26)17(14-24(16)28(30)31)7-6-12-27-25(29)32-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-11,13-14,22H,12,15H2,1H3,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 432.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169470197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).