4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate

C20H21F2NO7 — CID 90375864

IUPAC4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate
SMILESCc1cc(C)cc(-c2c(O)cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc2O)c1
InChIInChI=1S/C20H21F2NO7/c1-12-7-13(2)9-14(8-12)18-16(24)10-15(11-17(18)25)20(21,22)19(26)29-5-3-4-6-30-23(27)28/h7-11,24-25H,3-6H2,1-2H3
InChIKeyYYPCXVPTPIJQMR-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.01
Rot. Bonds9

About 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate

4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate (PubChem CID 90375864) has the molecular formula C20H21F2NO7 and a molecular weight of 425.38 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate
PubChem CID90375864
Molecular FormulaC20H21F2NO7
Molecular Weight425.38 g/mol
Exact Mass425.13
IUPAC Name4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate
SMILESCc1cc(C)cc(-c2c(O)cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc2O)c1
InChIInChI=1S/C20H21F2NO7/c1-12-7-13(2)9-14(8-12)18-16(24)10-15(11-17(18)25)20(21,22)19(26)29-5-3-4-6-30-23(27)28/h7-11,24-25H,3-6H2,1-2H3
InChIKeyYYPCXVPTPIJQMR-UHFFFAOYSA-N
XLogP4.01
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The IUPAC name of 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate (CID 90375864) is 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate.
What is the SMILES notation for 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The canonical SMILES for 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate is Cc1cc(C)cc(-c2c(O)cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc2O)c1.
What is the InChIKey of 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The InChIKey is YYPCXVPTPIJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO7/c1-12-7-13(2)9-14(8-12)18-16(24)10-15(11-17(18)25)20(21,22)19(26)29-5-3-4-6-30-23(27)28/h7-11,24-25H,3-6H2,1-2H3.
What are the key properties of 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate has a molecular weight of 425.38 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate is sourced from PubChem (CID 90375864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).