[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate

C28H44INO6 — CID 135373232

IUPAC[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C28H44INO6/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-17-28(34)36-21-27(33)30-20-22-18-26(35-2)25(32)19-24(22)29/h10,13,18-19,23,31-32H,3-9,11-12,14-17,20-21H2,1-2H3,(H,30,33)/b13-10-
InChIKeyLMFLLKWLKREOHE-RAXLEYEMSA-N
MW617.57 g/mol
LogP6.17
Rot. Bonds20

About [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate (PubChem CID 135373232) has the molecular formula C28H44INO6 and a molecular weight of 617.57 g/mol. Its IUPAC name is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate
PubChem CID135373232
Molecular FormulaC28H44INO6
Molecular Weight617.57 g/mol
Exact Mass617.22
IUPAC Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C28H44INO6/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-17-28(34)36-21-27(33)30-20-22-18-26(35-2)25(32)19-24(22)29/h10,13,18-19,23,31-32H,3-9,11-12,14-17,20-21H2,1-2H3,(H,30,33)/b13-10-
InChIKeyLMFLLKWLKREOHE-RAXLEYEMSA-N
XLogP6.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate
CID 135373304
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
CID 135373249
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate (CID 135373232) is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I.
What is the InChIKey of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate?
The InChIKey is LMFLLKWLKREOHE-RAXLEYEMSA-N. The full InChI is InChI=1S/C28H44INO6/c1-3-4-5-12-15-23(31)16-13-10-8-6-7-9-11-14-17-28(34)36-21-27(33)30-20-22-18-26(35-2)25(32)19-24(22)29/h10,13,18-19,23,31-32H,3-9,11-12,14-17,20-21H2,1-2H3,(H,30,33)/b13-10-.
What are the key properties of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate?
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate has a molecular weight of 617.57 g/mol, XLogP of 6.17, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 135373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).