ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate

C25H33NO9 — CID 144733134

IUPACethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
SMILESCC.COC1=C(OC)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO9.C2H6/c1-15-19(21(27)23(31-3)22(30-2)20(15)26)17(16-9-5-4-6-10-16)11-12-18(25)32-13-7-8-14-33-24(28)29;1-2/h4-6,9-10,17H,7-8,11-14H2,1-3H3;1-2H3
InChIKeyQGGHSZHPHVESRV-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.08
Rot. Bonds13

About ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate

ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate (PubChem CID 144733134) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
PubChem CID144733134
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Nameethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
SMILESCC.COC1=C(OC)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO9.C2H6/c1-15-19(21(27)23(31-3)22(30-2)20(15)26)17(16-9-5-4-6-10-16)11-12-18(25)32-13-7-8-14-33-24(28)29;1-2/h4-6,9-10,17H,7-8,11-14H2,1-3H3;1-2H3
InChIKeyQGGHSZHPHVESRV-UHFFFAOYSA-N
XLogP4.08
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate?
The IUPAC name of ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate (CID 144733134) is ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate.
What is the SMILES notation for ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate?
The canonical SMILES for ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate is CC.COC1=C(OC)C(=O)C(C(CCC(=O)OCCCCO[N+](=O)[O-])c2ccccc2)=C(C)C1=O.
What is the InChIKey of ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate?
The InChIKey is QGGHSZHPHVESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO9.C2H6/c1-15-19(21(27)23(31-3)22(30-2)20(15)26)17(16-9-5-4-6-10-16)11-12-18(25)32-13-7-8-14-33-24(28)29;1-2/h4-6,9-10,17H,7-8,11-14H2,1-3H3;1-2H3.
What are the key properties of ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate?
ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate has a molecular weight of 491.54 g/mol, XLogP of 4.08, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate is sourced from PubChem (CID 144733134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).