ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate

C28H34N4O9 — CID 135480246

IUPACethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1OCCOCCOc1ccccc1/N=N/C(C(=O)OCC)=C(\C)O)=C(\C)O
InChIInChI=1S/C28H34N4O9/c1-5-38-27(35)25(19(3)33)31-29-21-11-7-9-13-23(21)40-17-15-37-16-18-41-24-14-10-8-12-22(24)30-32-26(20(4)34)28(36)39-6-2/h7-14,33-34H,5-6,15-18H2,1-4H3/b25-19-,26-20+,31-29+,32-30+
InChIKeyGBUXHQHFDDXQKC-VIIJOSQUSA-N
MW570.60 g/mol
LogP6.03
Rot. Bonds16

About ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135480246) has the molecular formula C28H34N4O9 and a molecular weight of 570.60 g/mol. Its IUPAC name is ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
PubChem CID135480246
Molecular FormulaC28H34N4O9
Molecular Weight570.60 g/mol
Exact Mass570.23
IUPAC Nameethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1OCCOCCOc1ccccc1/N=N/C(C(=O)OCC)=C(\C)O)=C(\C)O
InChIInChI=1S/C28H34N4O9/c1-5-38-27(35)25(19(3)33)31-29-21-11-7-9-13-23(21)40-17-15-37-16-18-41-24-14-10-8-12-22(24)30-32-26(20(4)34)28(36)39-6-2/h7-14,33-34H,5-6,15-18H2,1-4H3/b25-19-,26-20+,31-29+,32-30+
InChIKeyGBUXHQHFDDXQKC-VIIJOSQUSA-N
XLogP6.03
TPSA170.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Analyze ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2-[[2-[3-[2-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]-2-hydroxypropoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135464556
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
CID 138392027
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate (CID 135480246) is ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1OCCOCCOc1ccccc1/N=N/C(C(=O)OCC)=C(\C)O)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is GBUXHQHFDDXQKC-VIIJOSQUSA-N. The full InChI is InChI=1S/C28H34N4O9/c1-5-38-27(35)25(19(3)33)31-29-21-11-7-9-13-23(21)40-17-15-37-16-18-41-24-14-10-8-12-22(24)30-32-26(20(4)34)28(36)39-6-2/h7-14,33-34H,5-6,15-18H2,1-4H3/b25-19-,26-20+,31-29+,32-30+.
What are the key properties of ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 570.60 g/mol, XLogP of 6.03, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135480246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).