methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate

C19H18INO3 — CID 11729776

IUPACmethyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cnccc1COc1ccccc1I
InChIInChI=1S/C19H18INO3/c1-23-19(22)10-4-2-3-7-15-13-21-12-11-16(15)14-24-18-9-6-5-8-17(18)20/h5-6,8-9,11-13H,2,4,10,14H2,1H3
InChIKeyPKZZGFZFLUTVAI-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.96
Rot. Bonds6

About methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate

methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate (PubChem CID 11729776) has the molecular formula C19H18INO3 and a molecular weight of 435.26 g/mol. Its IUPAC name is methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate
PubChem CID11729776
Molecular FormulaC19H18INO3
Molecular Weight435.26 g/mol
Exact Mass435.03
IUPAC Namemethyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cnccc1COc1ccccc1I
InChIInChI=1S/C19H18INO3/c1-23-19(22)10-4-2-3-7-15-13-21-12-11-16(15)14-24-18-9-6-5-8-17(18)20/h5-6,8-9,11-13H,2,4,10,14H2,1H3
InChIKeyPKZZGFZFLUTVAI-UHFFFAOYSA-N
XLogP3.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate?
The IUPAC name of methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate (CID 11729776) is methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate is COC(=O)CCCC#Cc1cnccc1COc1ccccc1I.
What is the InChIKey of methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate?
The InChIKey is PKZZGFZFLUTVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO3/c1-23-19(22)10-4-2-3-7-15-13-21-12-11-16(15)14-24-18-9-6-5-8-17(18)20/h5-6,8-9,11-13H,2,4,10,14H2,1H3.
What are the key properties of methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate?
methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate has a molecular weight of 435.26 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate is sourced from PubChem (CID 11729776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).