9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate

C25H22N2O5 — CID 170492724

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc([N+](=O)[O-])c(O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O5/c28-24-15-17(12-13-23(24)27(30)31)7-5-6-14-26-25(29)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22,28H,6,14,16H2,(H,26,29)
InChIKeyIDQAEQWVSALKDU-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.24
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170492724) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
PubChem CID170492724
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc([N+](=O)[O-])c(O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O5/c28-24-15-17(12-13-23(24)27(30)31)7-5-6-14-26-25(29)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22,28H,6,14,16H2,(H,26,29)
InChIKeyIDQAEQWVSALKDU-UHFFFAOYSA-N
XLogP5.24
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.24
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'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-hydroxy-4-nitrophenyl)prop-2-enyl]carbamate
CID 169470028
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492594
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
CID 169470442
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate (CID 170492724) is 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc([N+](=O)[O-])c(O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is IDQAEQWVSALKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-24-15-17(12-13-23(24)27(30)31)7-5-6-14-26-25(29)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22,28H,6,14,16H2,(H,26,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 430.46 g/mol, XLogP of 5.24, 7 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-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).