9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate

C26H24N2O5 — CID 170492944

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5/c1-32-25-14-13-19(28(30)31)16-18(25)8-6-7-15-27-26(29)33-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,27,29)
InChIKeyBVDJKILRULHXIA-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170492944) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
PubChem CID170492944
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5/c1-32-25-14-13-19(28(30)31)16-18(25)8-6-7-15-27-26(29)33-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,27,29)
InChIKeyBVDJKILRULHXIA-UHFFFAOYSA-N
XLogP5.55
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
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-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492597
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-methoxyphenyl)but-3-enyl]carbamate
CID 170492355
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492615
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate (CID 170492944) is 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate is COc1ccc([N+](=O)[O-])cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is BVDJKILRULHXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-32-25-14-13-19(28(30)31)16-18(25)8-6-7-15-27-26(29)33-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 444.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).