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

C21H27IO4 — CID 23973835

IUPAC4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
SMILESC=C(CO)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC
InChIInChI=1S/C21H27IO4/c1-4-5-15(6-7-19-17(8-9-26-19)14(2)13-23)10-16-11-18(22)21(24)20(12-16)25-3/h8,10-12,19,23-24H,2,4-7,9,13H2,1,3H3/b15-10+
InChIKeyMPPFENJCQCVDSU-XNTDXEJSSA-N
MW470.35 g/mol
LogP4.84
Rot. Bonds9

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

4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 23973835) has the molecular formula C21H27IO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID23973835
Molecular FormulaC21H27IO4
Molecular Weight470.35 g/mol
Exact Mass470.10
IUPAC Name4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
SMILESC=C(CO)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC
InChIInChI=1S/C21H27IO4/c1-4-5-15(6-7-19-17(8-9-26-19)14(2)13-23)10-16-11-18(22)21(24)20(12-16)25-3/h8,10-12,19,23-24H,2,4-7,9,13H2,1,3H3/b15-10+
InChIKeyMPPFENJCQCVDSU-XNTDXEJSSA-N
XLogP4.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol with MolForge

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Related Compounds

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
4-[(E)-4-[3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2,5-dihydrofuran-2-yl]-2-methylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 23775769
4-[(E)-2-[2-(3-prop-1-en-2-yl-2,5-dihydrofuran-2-yl)ethyl]pent-1-enyl]phenol
CID 23775738
4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol
CID 23746660
4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-iodo-6-methoxyphenol
CID 23804808
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946737
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746975
6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23862940
4-[(E)-2-methyl-4-(3-pent-1-en-2-yl-2,5-dihydrofuran-2-yl)but-1-enyl]phenol
CID 23804832
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946739
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918784
3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol
CID 23775761

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol (CID 23973835) is 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol is C=C(CO)C1=CCOC1CC/C(=C/c1cc(I)c(O)c(OC)c1)CCC.
What is the InChIKey of 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is MPPFENJCQCVDSU-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H27IO4/c1-4-5-15(6-7-19-17(8-9-26-19)14(2)13-23)10-16-11-18(22)21(24)20(12-16)25-3/h8,10-12,19,23-24H,2,4-7,9,13H2,1,3H3/b15-10+.
What are the key properties of 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol?
4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 470.35 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[3-(3-hydroxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 23973835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).