2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol

C23H31IO3 — CID 23917834

IUPAC2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol
SMILESC=C(CCC)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC
InChIInChI=1S/C23H31IO3/c1-5-7-16(3)19-11-12-27-21(19)10-9-17(8-6-2)13-18-14-20(24)23(25)22(15-18)26-4/h11,13-15,21,25H,3,5-10,12H2,1-2,4H3/b17-13+
InChIKeyCMQBZVZZOPLLEB-GHRIWEEISA-N
MW482.40 g/mol
LogP6.65
Rot. Bonds10

About 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol

2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol (PubChem CID 23917834) has the molecular formula C23H31IO3 and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol
PubChem CID23917834
Molecular FormulaC23H31IO3
Molecular Weight482.40 g/mol
Exact Mass482.13
IUPAC Name2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol
SMILESC=C(CCC)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC
InChIInChI=1S/C23H31IO3/c1-5-7-16(3)19-11-12-27-21(19)10-9-17(8-6-2)13-18-14-20(24)23(25)22(15-18)26-4/h11,13-15,21,25H,3,5-10,12H2,1-2,4H3/b17-13+
InChIKeyCMQBZVZZOPLLEB-GHRIWEEISA-N
XLogP6.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol?
The IUPAC name of 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol (CID 23917834) is 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol.
What is the SMILES notation for 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol?
The canonical SMILES for 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol is C=C(CCC)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC.
What is the InChIKey of 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol?
The InChIKey is CMQBZVZZOPLLEB-GHRIWEEISA-N. The full InChI is InChI=1S/C23H31IO3/c1-5-7-16(3)19-11-12-27-21(19)10-9-17(8-6-2)13-18-14-20(24)23(25)22(15-18)26-4/h11,13-15,21,25H,3,5-10,12H2,1-2,4H3/b17-13+.
What are the key properties of 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol?
2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol has a molecular weight of 482.40 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methoxy-4-[(E)-2-[2-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol is sourced from PubChem (CID 23917834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).