7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide

C23H34INO3 — CID 123275431

IUPAC7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide
SMILESCC(=CCOCc1ccccc1)[C@@H](NC(=O)CCCCCCO)[C@@H](C)C=CI
InChIInChI=1S/C23H34INO3/c1-19(13-15-24)23(25-22(27)12-8-3-4-9-16-26)20(2)14-17-28-18-21-10-6-5-7-11-21/h5-7,10-11,13-15,19,23,26H,3-4,8-9,12,16-18H2,1-2H3,(H,25,27)/t19-,23-/m0/s1
InChIKeyZIBMPLSWYCBZBS-CVDCTZTESA-N
MW499.43 g/mol
LogP5.16
Rot. Bonds14

About 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide

7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide (PubChem CID 123275431) has the molecular formula C23H34INO3 and a molecular weight of 499.43 g/mol. Its IUPAC name is 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide.

Molecular Properties

Compound Name7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide
PubChem CID123275431
Molecular FormulaC23H34INO3
Molecular Weight499.43 g/mol
Exact Mass499.16
IUPAC Name7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide
SMILESCC(=CCOCc1ccccc1)[C@@H](NC(=O)CCCCCCO)[C@@H](C)C=CI
InChIInChI=1S/C23H34INO3/c1-19(13-15-24)23(25-22(27)12-8-3-4-9-16-26)20(2)14-17-28-18-21-10-6-5-7-11-21/h5-7,10-11,13-15,19,23,26H,3-4,8-9,12,16-18H2,1-2H3,(H,25,27)/t19-,23-/m0/s1
InChIKeyZIBMPLSWYCBZBS-CVDCTZTESA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
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CID 119804040
(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
CID 134967985
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
5-hydroxy-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81380310
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
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2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide?
The IUPAC name of 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide (CID 123275431) is 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide.
What is the SMILES notation for 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide?
The canonical SMILES for 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide is CC(=CCOCc1ccccc1)[C@@H](NC(=O)CCCCCCO)[C@@H](C)C=CI.
What is the InChIKey of 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide?
The InChIKey is ZIBMPLSWYCBZBS-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34INO3/c1-19(13-15-24)23(25-22(27)12-8-3-4-9-16-26)20(2)14-17-28-18-21-10-6-5-7-11-21/h5-7,10-11,13-15,19,23,26H,3-4,8-9,12,16-18H2,1-2H3,(H,25,27)/t19-,23-/m0/s1.
What are the key properties of 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide?
7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide has a molecular weight of 499.43 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide is sourced from PubChem (CID 123275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).