4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide

C27H28N2O3 — CID 67629471

IUPAC4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide
SMILESCCCNC(=O)C1c2ccccc2-c2c(C(CCC)c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C27H28N2O3/c1-3-8-20(18-13-15-19(16-14-18)29(31)32)21-11-7-12-24-25(21)22-9-5-6-10-23(22)26(24)27(30)28-17-4-2/h5-7,9-16,20,26H,3-4,8,17H2,1-2H3,(H,28,30)
InChIKeyITPZVHUEEIASOR-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.17
Rot. Bonds8

About 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide

4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide (PubChem CID 67629471) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide
PubChem CID67629471
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide
SMILESCCCNC(=O)C1c2ccccc2-c2c(C(CCC)c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C27H28N2O3/c1-3-8-20(18-13-15-19(16-14-18)29(31)32)21-11-7-12-24-25(21)22-9-5-6-10-23(22)26(24)27(30)28-17-4-2/h5-7,9-16,20,26H,3-4,8,17H2,1-2H3,(H,28,30)
InChIKeyITPZVHUEEIASOR-UHFFFAOYSA-N
XLogP6.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
CID 86604347
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide?
The IUPAC name of 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide (CID 67629471) is 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide.
What is the SMILES notation for 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide?
The canonical SMILES for 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide is CCCNC(=O)C1c2ccccc2-c2c(C(CCC)c3ccc([N+](=O)[O-])cc3)cccc21.
What is the InChIKey of 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide?
The InChIKey is ITPZVHUEEIASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-8-20(18-13-15-19(16-14-18)29(31)32)21-11-7-12-24-25(21)22-9-5-6-10-23(22)26(24)27(30)28-17-4-2/h5-7,9-16,20,26H,3-4,8,17H2,1-2H3,(H,28,30).
What are the key properties of 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide?
4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-nitrophenyl)butyl]-N-propyl-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67629471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).