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

C26H25N3O4 — CID 170492863

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
SMILESCNc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25N3O4/c1-27-24-14-13-18(16-25(24)29(31)32)8-6-7-15-28-26(30)33-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23,27H,7,15,17H2,1H3,(H,28,30)
InChIKeyCAAOVTUFUIVBGA-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.58
Rot. Bonds8

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

9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate (PubChem CID 170492863) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
PubChem CID170492863
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
SMILESCNc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25N3O4/c1-27-24-14-13-18(16-25(24)29(31)32)8-6-7-15-28-26(30)33-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23,27H,7,15,17H2,1H3,(H,28,30)
InChIKeyCAAOVTUFUIVBGA-UHFFFAOYSA-N
XLogP5.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.58
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-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
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-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate
CID 170493248
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492615
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate (CID 170492863) is 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate is CNc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate?
The InChIKey is CAAOVTUFUIVBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-27-24-14-13-18(16-25(24)29(31)32)8-6-7-15-28-26(30)33-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23,27H,7,15,17H2,1H3,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 5.58, 8 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-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).