4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene

C18H17IO4 — CID 11597013

IUPAC4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene
SMILESCOc1cc2c(cc1OC)C(OC)OC(c1ccccc1)=C2I
InChIInChI=1S/C18H17IO4/c1-20-14-9-12-13(10-15(14)21-2)18(22-3)23-17(16(12)19)11-7-5-4-6-8-11/h4-10,18H,1-3H3
InChIKeyWFEIIKHOMHBABQ-UHFFFAOYSA-N
MW424.23 g/mol
LogP4.64
Rot. Bonds4

About 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene

4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene (PubChem CID 11597013) has the molecular formula C18H17IO4 and a molecular weight of 424.23 g/mol. Its IUPAC name is 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene.

Molecular Properties

Compound Name4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene
PubChem CID11597013
Molecular FormulaC18H17IO4
Molecular Weight424.23 g/mol
Exact Mass424.02
IUPAC Name4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene
SMILESCOc1cc2c(cc1OC)C(OC)OC(c1ccccc1)=C2I
InChIInChI=1S/C18H17IO4/c1-20-14-9-12-13(10-15(14)21-2)18(22-3)23-17(16(12)19)11-7-5-4-6-8-11/h4-10,18H,1-3H3
InChIKeyWFEIIKHOMHBABQ-UHFFFAOYSA-N
XLogP4.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene?
The IUPAC name of 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene (CID 11597013) is 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene.
What is the SMILES notation for 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene?
The canonical SMILES for 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene is COc1cc2c(cc1OC)C(OC)OC(c1ccccc1)=C2I.
What is the InChIKey of 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene?
The InChIKey is WFEIIKHOMHBABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO4/c1-20-14-9-12-13(10-15(14)21-2)18(22-3)23-17(16(12)19)11-7-5-4-6-8-11/h4-10,18H,1-3H3.
What are the key properties of 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene?
4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene has a molecular weight of 424.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,6,7-trimethoxy-3-phenyl-1H-isochromene is sourced from PubChem (CID 11597013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).