(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one

C39H36Cl4N4O8 — CID 135984881

IUPAC(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one
SMILESCOc1cc(C/C(O)=C(/N=N/c2ccc(Cc3ccc(/N=N/C(C(C)=O)=C(\O)Cc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl
InChIInChI=1S/C39H36Cl4N4O8/c1-20(48)38(32(50)14-24-16-36(54-5)28(42)18-34(24)52-3)46-44-30-9-7-22(12-26(30)40)11-23-8-10-31(27(41)13-23)45-47-39(21(2)49)33(51)15-25-17-37(55-6)29(43)19-35(25)53-4/h7-10,12-13,16-19,50-51H,11,14-15H2,1-6H3/b38-32-,39-33-,46-44+,47-45+
InChIKeyFZAXASXALVQASZ-DAMGCABWSA-N
MW830.55 g/mol
LogP11.30
Rot. Bonds16

About (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one

(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one (PubChem CID 135984881) has the molecular formula C39H36Cl4N4O8 and a molecular weight of 830.55 g/mol. Its IUPAC name is (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one
PubChem CID135984881
Molecular FormulaC39H36Cl4N4O8
Molecular Weight830.55 g/mol
Exact Mass828.13
IUPAC Name(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one
SMILESCOc1cc(C/C(O)=C(/N=N/c2ccc(Cc3ccc(/N=N/C(C(C)=O)=C(\O)Cc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl
InChIInChI=1S/C39H36Cl4N4O8/c1-20(48)38(32(50)14-24-16-36(54-5)28(42)18-34(24)52-3)46-44-30-9-7-22(12-26(30)40)11-23-8-10-31(27(41)13-23)45-47-39(21(2)49)33(51)15-25-17-37(55-6)29(43)19-35(25)53-4/h7-10,12-13,16-19,50-51H,11,14-15H2,1-6H3/b38-32-,39-33-,46-44+,47-45+
InChIKeyFZAXASXALVQASZ-DAMGCABWSA-N
XLogP11.30
TPSA160.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.55
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

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CID 71132798
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2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
CID 88950552
CID 88950552
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one (CID 135984881) is (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one is COc1cc(C/C(O)=C(/N=N/c2ccc(Cc3ccc(/N=N/C(C(C)=O)=C(\O)Cc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl.
What is the InChIKey of (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one?
The InChIKey is FZAXASXALVQASZ-DAMGCABWSA-N. The full InChI is InChI=1S/C39H36Cl4N4O8/c1-20(48)38(32(50)14-24-16-36(54-5)28(42)18-34(24)52-3)46-44-30-9-7-22(12-26(30)40)11-23-8-10-31(27(41)13-23)45-47-39(21(2)49)33(51)15-25-17-37(55-6)29(43)19-35(25)53-4/h7-10,12-13,16-19,50-51H,11,14-15H2,1-6H3/b38-32-,39-33-,46-44+,47-45+.
What are the key properties of (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one?
(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one has a molecular weight of 830.55 g/mol, XLogP of 11.30, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135984881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).