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

C26H22N2O4 — CID 170461204

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C26H22N2O4/c1-18-13-14-19(25(16-18)28(30)31)8-6-7-15-27-26(29)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,27,29)
InChIKeyWAGPQRKVDBVPJS-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.18
Rot. Bonds5

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

9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170461204) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170461204
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C26H22N2O4/c1-18-13-14-19(25(16-18)28(30)31)8-6-7-15-27-26(29)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,27,29)
InChIKeyWAGPQRKVDBVPJS-UHFFFAOYSA-N
XLogP5.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461430
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate (CID 170461204) is 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate is Cc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is WAGPQRKVDBVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-18-13-14-19(25(16-18)28(30)31)8-6-7-15-27-26(29)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 5.18, 5 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-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).