(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one

C25H39N3O3 — CID 18658409

IUPAC(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one
SMILESCCCCCCCCCCCCC/C=C/[C@](O)(C(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(31,23(21-29)27-28-26)24(30)22-18-15-14-16-19-22/h14-20,23,29,31H,2-13,21H2,1H3/b20-17+/t23-,25+/m0/s1
InChIKeyNQXMBYADCQCZJE-SYGJWTDRSA-N
MW429.61 g/mol
LogP6.53
Rot. Bonds18

About (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one

(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one (PubChem CID 18658409) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one.

Molecular Properties

Compound Name(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one
PubChem CID18658409
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one
SMILESCCCCCCCCCCCCC/C=C/[C@](O)(C(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(31,23(21-29)27-28-26)24(30)22-18-15-14-16-19-22/h14-20,23,29,31H,2-13,21H2,1H3/b20-17+/t23-,25+/m0/s1
InChIKeyNQXMBYADCQCZJE-SYGJWTDRSA-N
XLogP6.53
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
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(E)-2,2-difluoro-1-phenyldec-3-en-1-ol
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(Z)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 102600669
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
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CID 71501503
dilithium;(Z)-octadec-9-enoate;benzoate
CID 69380584

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one?
The IUPAC name of (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one (CID 18658409) is (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one.
What is the SMILES notation for (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one?
The canonical SMILES for (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one is CCCCCCCCCCCCC/C=C/[C@](O)(C(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one?
The InChIKey is NQXMBYADCQCZJE-SYGJWTDRSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(31,23(21-29)27-28-26)24(30)22-18-15-14-16-19-22/h14-20,23,29,31H,2-13,21H2,1H3/b20-17+/t23-,25+/m0/s1.
What are the key properties of (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one?
(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one has a molecular weight of 429.61 g/mol, XLogP of 6.53, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one is sourced from PubChem (CID 18658409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).