2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol

C22H27IO7 — CID 18928874

IUPAC2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
SMILESCOc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(I)c1OCCO
InChIInChI=1S/C22H27IO7/c1-25-18-10-13(9-15(23)21(18)29-8-7-24)16-5-6-17(30-16)14-11-19(26-2)22(28-4)20(12-14)27-3/h9-12,16-17,24H,5-8H2,1-4H3
InChIKeyRXNSCRLBANUKKW-UHFFFAOYSA-N
MW530.36 g/mol
LogP4.29
Rot. Bonds9

About 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol

2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol (PubChem CID 18928874) has the molecular formula C22H27IO7 and a molecular weight of 530.36 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
PubChem CID18928874
Molecular FormulaC22H27IO7
Molecular Weight530.36 g/mol
Exact Mass530.08
IUPAC Name2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
SMILESCOc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(I)c1OCCO
InChIInChI=1S/C22H27IO7/c1-25-18-10-13(9-15(23)21(18)29-8-7-24)16-5-6-17(30-16)14-11-19(26-2)22(28-4)20(12-14)27-3/h9-12,16-17,24H,5-8H2,1-4H3
InChIKeyRXNSCRLBANUKKW-UHFFFAOYSA-N
XLogP4.29
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol (CID 18928874) is 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol is COc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(I)c1OCCO.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
The InChIKey is RXNSCRLBANUKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IO7/c1-25-18-10-13(9-15(23)21(18)29-8-7-24)16-5-6-17(30-16)14-11-19(26-2)22(28-4)20(12-14)27-3/h9-12,16-17,24H,5-8H2,1-4H3.
What are the key properties of 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol?
2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol has a molecular weight of 530.36 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-6-methoxy-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol is sourced from PubChem (CID 18928874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).