[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate

C33H32I2N4O4 — CID 163443530

IUPAC[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=Ic1ccc(/N=N/c2ccc(OCC(COc3ccc(NNc4ccc(I=C)cc4)cc3)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H32I2N4O4/c1-23(2)33(40)43-32(21-41-30-17-13-28(14-18-30)38-36-26-9-5-24(34-3)6-10-26)22-42-31-19-15-29(16-20-31)39-37-27-11-7-25(35-4)8-12-27/h5-20,32,36,38H,1,3-4,21-22H2,2H3/b39-37+
InChIKeyBAOPPBVMRASNBX-NHFVQZBWSA-N
MW802.45 g/mol
LogP8.63
Rot. Bonds15

About [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate

[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 163443530) has the molecular formula C33H32I2N4O4 and a molecular weight of 802.45 g/mol. Its IUPAC name is [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate
PubChem CID163443530
Molecular FormulaC33H32I2N4O4
Molecular Weight802.45 g/mol
Exact Mass802.05
IUPAC Name[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=Ic1ccc(/N=N/c2ccc(OCC(COc3ccc(NNc4ccc(I=C)cc4)cc3)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H32I2N4O4/c1-23(2)33(40)43-32(21-41-30-17-13-28(14-18-30)38-36-26-9-5-24(34-3)6-10-26)22-42-31-19-15-29(16-20-31)39-37-27-11-7-25(35-4)8-12-27/h5-20,32,36,38H,1,3-4,21-22H2,2H3/b39-37+
InChIKeyBAOPPBVMRASNBX-NHFVQZBWSA-N
XLogP8.63
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.45
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515
[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
CID 68949380
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane
CID 142292172
1-(4-phenyldiazenylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 174346724
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate (CID 163443530) is [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate is C=Ic1ccc(/N=N/c2ccc(OCC(COc3ccc(NNc4ccc(I=C)cc4)cc3)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is BAOPPBVMRASNBX-NHFVQZBWSA-N. The full InChI is InChI=1S/C33H32I2N4O4/c1-23(2)33(40)43-32(21-41-30-17-13-28(14-18-30)38-36-26-9-5-24(34-3)6-10-26)22-42-31-19-15-29(16-20-31)39-37-27-11-7-25(35-4)8-12-27/h5-20,32,36,38H,1,3-4,21-22H2,2H3/b39-37+.
What are the key properties of [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate?
[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 802.45 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163443530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).