4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate

C45H50FN5O7 — CID 167287618

IUPAC4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESC=CC(=O)OCCC(CCC)c1ccc(NCCCc2ccc(/N=N/c3ccc(/N=N/c4ccc(C(=O)OCCCCOC(=O)C(=C)C)c(O)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C45H50FN5O7/c1-5-10-33(24-28-56-43(53)6-2)34-14-18-35(19-15-34)47-25-9-11-32-12-16-36(17-13-32)48-49-37-21-23-41(40(46)29-37)51-50-38-20-22-39(42(52)30-38)45(55)58-27-8-7-26-57-44(54)31(3)4/h6,12-23,29-30,33,47,52H,2-3,5,7-11,24-28H2,1,4H3/b49-48+,51-50+
InChIKeyMYQZFJWDICFKEP-NWGLVOSDSA-N
MW791.92 g/mol
LogP11.47
Rot. Bonds23

About 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate

4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate (PubChem CID 167287618) has the molecular formula C45H50FN5O7 and a molecular weight of 791.92 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
PubChem CID167287618
Molecular FormulaC45H50FN5O7
Molecular Weight791.92 g/mol
Exact Mass791.37
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESC=CC(=O)OCCC(CCC)c1ccc(NCCCc2ccc(/N=N/c3ccc(/N=N/c4ccc(C(=O)OCCCCOC(=O)C(=C)C)c(O)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C45H50FN5O7/c1-5-10-33(24-28-56-43(53)6-2)34-14-18-35(19-15-34)47-25-9-11-32-12-16-36(17-13-32)48-49-37-21-23-41(40(46)29-37)51-50-38-20-22-39(42(52)30-38)45(55)58-27-8-7-26-57-44(54)31(3)4/h6,12-23,29-30,33,47,52H,2-3,5,7-11,24-28H2,1,4H3/b49-48+,51-50+
InChIKeyMYQZFJWDICFKEP-NWGLVOSDSA-N
XLogP11.47
TPSA160.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.92
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-fluoro-4-[[4-[(4-hexylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl prop-2-enoate
CID 164843020
4-[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
2-(4-ethylanilino)ethyl 2-methylprop-2-enoate
CID 57248614
2-methyl-6-[4-[[4-[(5-methyl-4-oxohex-5-enyl)amino]phenyl]diazenyl]anilino]hex-1-en-3-one;bis(2-methyl-N-[4-[[4-[(5-methyl-4-oxohex-5-enyl)amino]phenyl]diazenyl]phenyl]prop-2-enamide);2-methyl-N-[4-[[4-(2-methylprop-2-enoylamino)phenyl]diazenyl]phenyl]prop-2-enamide;bis(2-[4-[[4-[(5-methyl-4-oxohex-5-enyl)amino]phenyl]diazenyl]phenoxy]ethyl 2-methylprop-2-enoate);bis([4-[[4-[(5-methyl-4-oxohex-5-enyl)amino]phenyl]diazenyl]phenyl] 2-methylprop-2-enoate);bis(2-[4-[[4-(2-methylprop-2-enoylamino)phenyl]diazenyl]phenoxy]ethyl 2-methylprop-2-enoate);2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]phenoxy]ethyl 2-methylprop-2-enoate;bis(2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]diazenyl]phenoxy]ethyl 2-methylprop-2-enoate);[4-[[4-(2-methylprop-2-enoyloxy)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate;N-[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]phenyl]prop-2-enamide;[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]phenyl] prop-2-enoate;[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 160563577
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate (CID 167287618) is 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate is C=CC(=O)OCCC(CCC)c1ccc(NCCCc2ccc(/N=N/c3ccc(/N=N/c4ccc(C(=O)OCCCCOC(=O)C(=C)C)c(O)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The InChIKey is MYQZFJWDICFKEP-NWGLVOSDSA-N. The full InChI is InChI=1S/C45H50FN5O7/c1-5-10-33(24-28-56-43(53)6-2)34-14-18-35(19-15-34)47-25-9-11-32-12-16-36(17-13-32)48-49-37-21-23-41(40(46)29-37)51-50-38-20-22-39(42(52)30-38)45(55)58-27-8-7-26-57-44(54)31(3)4/h6,12-23,29-30,33,47,52H,2-3,5,7-11,24-28H2,1,4H3/b49-48+,51-50+.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate has a molecular weight of 791.92 g/mol, XLogP of 11.47, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 4-[[2-fluoro-4-[[4-[3-[4-(1-prop-2-enoyloxyhexan-3-yl)anilino]propyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 167287618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).