bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium

C46H54F4NO9+ — CID 90376079

IUPACbis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium
SMILESC=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(O)c(-c3cc(OC)ccc3C(=C)C)c(O)c2)cc1O
InChIInChI=1S/C46H53F4NO9/c1-29(2)35-17-15-33(57-5)27-37(35)43-39(52)23-31(24-40(43)53)45(47,48)19-11-7-9-13-21-59-51(56)60-22-14-10-8-12-20-46(49,50)32-25-41(54)44(42(55)26-32)38-28-34(58-6)16-18-36(38)30(3)4/h15-18,23-28H,1,3,7-14,19-22H2,2,4-6H3,(H3-,52,53,54,55)/p+1
InChIKeyLZMMSVPLLFSAJS-UHFFFAOYSA-O
MW840.93 g/mol
LogP12.35
Rot. Bonds24

About bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium

bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium (PubChem CID 90376079) has the molecular formula C46H54F4NO9+ and a molecular weight of 840.93 g/mol. Its IUPAC name is bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium.

Molecular Properties

Compound Namebis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium
PubChem CID90376079
Molecular FormulaC46H54F4NO9+
Molecular Weight840.93 g/mol
Exact Mass840.37
IUPAC Namebis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium
SMILESC=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(O)c(-c3cc(OC)ccc3C(=C)C)c(O)c2)cc1O
InChIInChI=1S/C46H53F4NO9/c1-29(2)35-17-15-33(57-5)27-37(35)43-39(52)23-31(24-40(43)53)45(47,48)19-11-7-9-13-21-59-51(56)60-22-14-10-8-12-20-46(49,50)32-25-41(54)44(42(55)26-32)38-28-34(58-6)16-18-36(38)30(3)4/h15-18,23-28H,1,3,7-14,19-22H2,2,4-6H3,(H3-,52,53,54,55)/p+1
InChIKeyLZMMSVPLLFSAJS-UHFFFAOYSA-O
XLogP12.35
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.93
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium?
The IUPAC name of bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium (CID 90376079) is bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium.
What is the SMILES notation for bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium?
The canonical SMILES for bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium is C=C(C)c1ccc(OC)cc1-c1c(O)cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(O)c(-c3cc(OC)ccc3C(=C)C)c(O)c2)cc1O.
What is the InChIKey of bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium?
The InChIKey is LZMMSVPLLFSAJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H53F4NO9/c1-29(2)35-17-15-33(57-5)27-37(35)43-39(52)23-31(24-40(43)53)45(47,48)19-11-7-9-13-21-59-51(56)60-22-14-10-8-12-20-46(49,50)32-25-41(54)44(42(55)26-32)38-28-34(58-6)16-18-36(38)30(3)4/h15-18,23-28H,1,3,7-14,19-22H2,2,4-6H3,(H3-,52,53,54,55)/p+1.
What are the key properties of bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium?
bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium has a molecular weight of 840.93 g/mol, XLogP of 12.35, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-[3,5-dihydroxy-4-(5-methoxy-2-prop-1-en-2-ylphenyl)phenyl]-7,7-difluoroheptoxy]-oxoazanium is sourced from PubChem (CID 90376079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).