[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate

C22H34INO5 — CID 135373249

IUPAC[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C22H34INO5/c1-3-4-5-6-7-8-9-10-11-12-22(27)29-16-21(26)24-15-17-13-20(28-2)19(25)14-18(17)23/h13-14,25H,3-12,15-16H2,1-2H3,(H,24,26)
InChIKeyKCAQTHNVCSZPOD-UHFFFAOYSA-N
MW519.42 g/mol
LogP5.09
Rot. Bonds15

About [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate (PubChem CID 135373249) has the molecular formula C22H34INO5 and a molecular weight of 519.42 g/mol. Its IUPAC name is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
PubChem CID135373249
Molecular FormulaC22H34INO5
Molecular Weight519.42 g/mol
Exact Mass519.15
IUPAC Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C22H34INO5/c1-3-4-5-6-7-8-9-10-11-12-22(27)29-16-21(26)24-15-17-13-20(28-2)19(25)14-18(17)23/h13-14,25H,3-12,15-16H2,1-2H3,(H,24,26)
InChIKeyKCAQTHNVCSZPOD-UHFFFAOYSA-N
XLogP5.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate 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] (Z)-12-hydroxyoctadec-9-enoate
CID 135373232
N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]-8-methylnonanamide
CID 35026498
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
CID 123255123
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]hexanamide
CID 54785381
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
CID 91715527
[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404179
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
The IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate (CID 135373249) is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate.
What is the SMILES notation for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
The canonical SMILES for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I.
What is the InChIKey of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
The InChIKey is KCAQTHNVCSZPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34INO5/c1-3-4-5-6-7-8-9-10-11-12-22(27)29-16-21(26)24-15-17-13-20(28-2)19(25)14-18(17)23/h13-14,25H,3-12,15-16H2,1-2H3,(H,24,26).
What are the key properties of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate has a molecular weight of 519.42 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate is sourced from PubChem (CID 135373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).