[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate

C23H27F2NO6 — CID 78323917

IUPAC[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate
SMILESC=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C23H27F2NO6/c1-15(2)18-9-8-17(31-3)14-19(18)22-20(27)12-16(13-21(22)28)23(24,25)10-6-4-5-7-11-32-26(29)30/h8-9,12-14,27-28H,1,4-7,10-11H2,2-3H3
InChIKeyOFHPMQUIGDWNNP-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.06
Rot. Bonds12

About [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate

[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate (PubChem CID 78323917) has the molecular formula C23H27F2NO6 and a molecular weight of 451.47 g/mol. Its IUPAC name is [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate.

Molecular Properties

Compound Name[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate
PubChem CID78323917
Molecular FormulaC23H27F2NO6
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate
SMILESC=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C23H27F2NO6/c1-15(2)18-9-8-17(31-3)14-19(18)22-20(27)12-16(13-21(22)28)23(24,25)10-6-4-5-7-11-32-26(29)30/h8-9,12-14,27-28H,1,4-7,10-11H2,2-3H3
InChIKeyOFHPMQUIGDWNNP-UHFFFAOYSA-N
XLogP6.06
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate?
The IUPAC name of [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate (CID 78323917) is [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate.
What is the SMILES notation for [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate?
The canonical SMILES for [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate is C=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)[O-])cc1O.
What is the InChIKey of [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate?
The InChIKey is OFHPMQUIGDWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO6/c1-15(2)18-9-8-17(31-3)14-19(18)22-20(27)12-16(13-21(22)28)23(24,25)10-6-4-5-7-11-32-26(29)30/h8-9,12-14,27-28H,1,4-7,10-11H2,2-3H3.
What are the key properties of [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate?
[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate has a molecular weight of 451.47 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptyl] nitrate is sourced from PubChem (CID 78323917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).