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

C27H32N4O9 — CID 135464556

IUPACethyl (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
SMILESCCOC(=O)C(/N=N/c1ccccc1OCC(O)COc1ccccc1/N=N/C(C(=O)OCC)=C(/C)O)=C(\C)O
InChIInChI=1S/C27H32N4O9/c1-5-37-26(35)24(17(3)32)30-28-20-11-7-9-13-22(20)39-15-19(34)16-40-23-14-10-8-12-21(23)29-31-25(18(4)33)27(36)38-6-2/h7-14,19,32-34H,5-6,15-16H2,1-4H3/b24-17-,25-18-,30-28+,31-29+
InChIKeyMPEIUDVEZKUGPM-WUDHKEORSA-N
MW556.57 g/mol
LogP5.38
Rot. Bonds14

About 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

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 (PubChem CID 135464556) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID135464556
Molecular FormulaC27H32N4O9
Molecular Weight556.57 g/mol
Exact Mass556.22
IUPAC Nameethyl (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
SMILESCCOC(=O)C(/N=N/c1ccccc1OCC(O)COc1ccccc1/N=N/C(C(=O)OCC)=C(/C)O)=C(\C)O
InChIInChI=1S/C27H32N4O9/c1-5-37-26(35)24(17(3)32)30-28-20-11-7-9-13-22(20)39-15-19(34)16-40-23-14-10-8-12-21(23)29-31-25(18(4)33)27(36)38-6-2/h7-14,19,32-34H,5-6,15-16H2,1-4H3/b24-17-,25-18-,30-28+,31-29+
InChIKeyMPEIUDVEZKUGPM-WUDHKEORSA-N
XLogP5.38
TPSA181.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
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 (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
CID 138392027
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(/N=N/c1ccccc1OCC(O)COc1ccccc1/N=N/C(C(=O)OCC)=C(/C)O)=C(\C)O.
What is the InChIKey of 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?
The InChIKey is MPEIUDVEZKUGPM-WUDHKEORSA-N. The full InChI is InChI=1S/C27H32N4O9/c1-5-37-26(35)24(17(3)32)30-28-20-11-7-9-13-22(20)39-15-19(34)16-40-23-14-10-8-12-21(23)29-31-25(18(4)33)27(36)38-6-2/h7-14,19,32-34H,5-6,15-16H2,1-4H3/b24-17-,25-18-,30-28+,31-29+.
What are the key properties of 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?
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 has a molecular weight of 556.57 g/mol, XLogP of 5.38, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135464556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).