butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate

C22H26N2O9 — CID 158732250

IUPACbutanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate
SMILESCCCC(=O)O.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.[2H]C#C
InChIInChI=1S/C10H11NO4.C6H5NO3.C4H8O2.C2H2/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6;1-2/h4-7H,2-3H2,1H3;1-4,8H;2-3H2,1H3,(H,5,6);1-2H/i;;;1D
InChIKeyILFVPHUTFCPOFS-PBJKEDEQSA-N
MW463.46 g/mol
LogP4.72
Rot. Bonds7

About butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate

butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate (PubChem CID 158732250) has the molecular formula C22H26N2O9 and a molecular weight of 463.46 g/mol. Its IUPAC name is butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate.

Molecular Properties

Compound Namebutanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate
PubChem CID158732250
Molecular FormulaC22H26N2O9
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Namebutanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate
SMILESCCCC(=O)O.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.[2H]C#C
InChIInChI=1S/C10H11NO4.C6H5NO3.C4H8O2.C2H2/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6;1-2/h4-7H,2-3H2,1H3;1-4,8H;2-3H2,1H3,(H,5,6);1-2H/i;;;1D
InChIKeyILFVPHUTFCPOFS-PBJKEDEQSA-N
XLogP4.72
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
(4-nitrophenyl) hexacosanoate
CID 10907416
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) pent-4-ynoate
CID 59471197
CID 174317395
CID 174317395
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717

Frequently Asked Questions

What is the IUPAC name of butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate?
The IUPAC name of butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate (CID 158732250) is butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate.
What is the SMILES notation for butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate?
The canonical SMILES for butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate is CCCC(=O)O.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.[2H]C#C.
What is the InChIKey of butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate?
The InChIKey is ILFVPHUTFCPOFS-PBJKEDEQSA-N. The full InChI is InChI=1S/C10H11NO4.C6H5NO3.C4H8O2.C2H2/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14;8-6-3-1-5(2-4-6)7(9)10;1-2-3-4(5)6;1-2/h4-7H,2-3H2,1H3;1-4,8H;2-3H2,1H3,(H,5,6);1-2H/i;;;1D.
What are the key properties of butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate?
butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate has a molecular weight of 463.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate is sourced from PubChem (CID 158732250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).