[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate

C32H52INO5 — CID 135373304

IUPAC[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C32H52INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)39-26-31(36)34-25-27-23-30(38-2)29(35)24-28(27)33/h10-11,23-24,35H,3-9,12-22,25-26H2,1-2H3,(H,34,36)/b11-10+
InChIKeyUQJPMFCFAHXUIN-ZHACJKMWSA-N
MW657.67 g/mol
LogP8.76
Rot. Bonds24

About [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate (PubChem CID 135373304) has the molecular formula C32H52INO5 and a molecular weight of 657.67 g/mol. Its IUPAC name is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate
PubChem CID135373304
Molecular FormulaC32H52INO5
Molecular Weight657.67 g/mol
Exact Mass657.29
IUPAC Name[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIInChI=1S/C32H52INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)39-26-31(36)34-25-27-23-30(38-2)29(35)24-28(27)33/h10-11,23-24,35H,3-9,12-22,25-26H2,1-2H3,(H,34,36)/b11-10+
InChIKeyUQJPMFCFAHXUIN-ZHACJKMWSA-N
XLogP8.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 58.76
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
CID 135373249
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-12-hydroxyoctadec-9-enoate
CID 135373232
[2-[1-(4,5-dihydroxy-2-iodophenyl)ethylamino]-2-oxoethyl] (Z)-octadec-9-enoate
CID 175328037
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate
CID 150292783
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]hexanamide
CID 54785381
[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 25171466
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate?
The IUPAC name of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate (CID 135373304) is [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate.
What is the SMILES notation for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate?
The canonical SMILES for [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I.
What is the InChIKey of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate?
The InChIKey is UQJPMFCFAHXUIN-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H52INO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)39-26-31(36)34-25-27-23-30(38-2)29(35)24-28(27)33/h10-11,23-24,35H,3-9,12-22,25-26H2,1-2H3,(H,34,36)/b11-10+.
What are the key properties of [2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate?
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] (E)-docos-13-enoate has a molecular weight of 657.67 g/mol, XLogP of 8.76, 24 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] (E)-docos-13-enoate is sourced from PubChem (CID 135373304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).