1-iodo-3-phenylmethoxy-2-propoxybenzene

C16H17IO2 — CID 70139895

IUPAC1-iodo-3-phenylmethoxy-2-propoxybenzene
SMILESCCCOc1c(I)cccc1OCc1ccccc1
InChIInChI=1S/C16H17IO2/c1-2-11-18-16-14(17)9-6-10-15(16)19-12-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3
InChIKeyMZJVTUGFQMIZCS-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.66
Rot. Bonds6

About 1-iodo-3-phenylmethoxy-2-propoxybenzene

1-iodo-3-phenylmethoxy-2-propoxybenzene (PubChem CID 70139895) has the molecular formula C16H17IO2 and a molecular weight of 368.21 g/mol. Its IUPAC name is 1-iodo-3-phenylmethoxy-2-propoxybenzene.

Molecular Properties

Compound Name1-iodo-3-phenylmethoxy-2-propoxybenzene
PubChem CID70139895
Molecular FormulaC16H17IO2
Molecular Weight368.21 g/mol
Exact Mass368.03
IUPAC Name1-iodo-3-phenylmethoxy-2-propoxybenzene
SMILESCCCOc1c(I)cccc1OCc1ccccc1
InChIInChI=1S/C16H17IO2/c1-2-11-18-16-14(17)9-6-10-15(16)19-12-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3
InChIKeyMZJVTUGFQMIZCS-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-phenylmethoxy-2-propoxybenzene?
The IUPAC name of 1-iodo-3-phenylmethoxy-2-propoxybenzene (CID 70139895) is 1-iodo-3-phenylmethoxy-2-propoxybenzene.
What is the SMILES notation for 1-iodo-3-phenylmethoxy-2-propoxybenzene?
The canonical SMILES for 1-iodo-3-phenylmethoxy-2-propoxybenzene is CCCOc1c(I)cccc1OCc1ccccc1.
What is the InChIKey of 1-iodo-3-phenylmethoxy-2-propoxybenzene?
The InChIKey is MZJVTUGFQMIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO2/c1-2-11-18-16-14(17)9-6-10-15(16)19-12-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-iodo-3-phenylmethoxy-2-propoxybenzene?
1-iodo-3-phenylmethoxy-2-propoxybenzene has a molecular weight of 368.21 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-phenylmethoxy-2-propoxybenzene is sourced from PubChem (CID 70139895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).