[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate

C32H29IO8 — CID 130306354

IUPAC[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate
SMILESC=CC(=O)OCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCOC(=O)C=C)cc3)c(I)c2)cc1
InChIInChI=1S/C32H29IO8/c1-3-29(34)38-19-5-7-22-9-13-24(14-10-22)31(36)40-26-17-18-28(27(33)21-26)41-32(37)25-15-11-23(12-16-25)8-6-20-39-30(35)4-2/h3-4,9-18,21H,1-2,5-8,19-20H2
InChIKeyDBIYUAXUWSQSNC-UHFFFAOYSA-N
MW668.48 g/mol
LogP6.05
Rot. Bonds14

About [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate

[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate (PubChem CID 130306354) has the molecular formula C32H29IO8 and a molecular weight of 668.48 g/mol. Its IUPAC name is [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate.

Molecular Properties

Compound Name[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate
PubChem CID130306354
Molecular FormulaC32H29IO8
Molecular Weight668.48 g/mol
Exact Mass668.09
IUPAC Name[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate
SMILESC=CC(=O)OCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCOC(=O)C=C)cc3)c(I)c2)cc1
InChIInChI=1S/C32H29IO8/c1-3-29(34)38-19-5-7-22-9-13-24(14-10-22)31(36)40-26-17-18-28(27(33)21-26)41-32(37)25-15-11-23(12-16-25)8-6-20-39-30(35)4-2/h3-4,9-18,21H,1-2,5-8,19-20H2
InChIKeyDBIYUAXUWSQSNC-UHFFFAOYSA-N
XLogP6.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962

Frequently Asked Questions

What is the IUPAC name of [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate?
The IUPAC name of [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate (CID 130306354) is [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate.
What is the SMILES notation for [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate?
The canonical SMILES for [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate is C=CC(=O)OCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCOC(=O)C=C)cc3)c(I)c2)cc1.
What is the InChIKey of [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate?
The InChIKey is DBIYUAXUWSQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29IO8/c1-3-29(34)38-19-5-7-22-9-13-24(14-10-22)31(36)40-26-17-18-28(27(33)21-26)41-32(37)25-15-11-23(12-16-25)8-6-20-39-30(35)4-2/h3-4,9-18,21H,1-2,5-8,19-20H2.
What are the key properties of [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate?
[3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate has a molecular weight of 668.48 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-[4-(3-prop-2-enoyloxypropyl)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropyl)benzoate is sourced from PubChem (CID 130306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).