[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C26H21IO6 — CID 144703857

IUPAC[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC)cc3)c(I)c2)cc1
InChIInChI=1S/C26H21IO6/c1-30-20-9-3-18(4-10-20)7-15-25(28)32-22-13-14-24(23(27)17-22)33-26(29)16-8-19-5-11-21(31-2)12-6-19/h3-17H,1-2H3/b15-7+,16-8+
InChIKeyKDETWPMEXSKOAJ-BGPOSVGRSA-N
MW556.35 g/mol
LogP5.55
Rot. Bonds8

About [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 144703857) has the molecular formula C26H21IO6 and a molecular weight of 556.35 g/mol. Its IUPAC name is [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID144703857
Molecular FormulaC26H21IO6
Molecular Weight556.35 g/mol
Exact Mass556.04
IUPAC Name[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC)cc3)c(I)c2)cc1
InChIInChI=1S/C26H21IO6/c1-30-20-9-3-18(4-10-20)7-15-25(28)32-22-13-14-24(23(27)17-22)33-26(29)16-8-19-5-11-21(31-2)12-6-19/h3-17H,1-2H3/b15-7+,16-8+
InChIKeyKDETWPMEXSKOAJ-BGPOSVGRSA-N
XLogP5.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.35
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67979099
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777

Frequently Asked Questions

What is the IUPAC name of [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 144703857) is [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC)cc3)c(I)c2)cc1.
What is the InChIKey of [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KDETWPMEXSKOAJ-BGPOSVGRSA-N. The full InChI is InChI=1S/C26H21IO6/c1-30-20-9-3-18(4-10-20)7-15-25(28)32-22-13-14-24(23(27)17-22)33-26(29)16-8-19-5-11-21(31-2)12-6-19/h3-17H,1-2H3/b15-7+,16-8+.
What are the key properties of [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 556.35 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 144703857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).