ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate

C17H21IO4 — CID 24900139

IUPACethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1
InChIInChI=1S/C17H21IO4/c1-3-22-17(19)11-8-15(18)5-4-12-21-13-14-6-9-16(20-2)10-7-14/h5-11H,3-4,12-13H2,1-2H3/b11-8+,15-5-
InChIKeyRIIZISFQXSMQHK-OZJHTJTQSA-N
MW416.26 g/mol
LogP4.04
Rot. Bonds9

About ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate

ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate (PubChem CID 24900139) has the molecular formula C17H21IO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
PubChem CID24900139
Molecular FormulaC17H21IO4
Molecular Weight416.26 g/mol
Exact Mass416.05
IUPAC Nameethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1
InChIInChI=1S/C17H21IO4/c1-3-22-17(19)11-8-15(18)5-4-12-21-13-14-6-9-16(20-2)10-7-14/h5-11H,3-4,12-13H2,1-2H3/b11-8+,15-5-
InChIKeyRIIZISFQXSMQHK-OZJHTJTQSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octinoxate
CID 5355130
Yangonin
CID 5281575
4-Methoxycinnamic Acid
CID 699414
Auraptene
CID 1550607
4-Methoxybenzyl acetate
CID 7695
4-Methoxybenzyl formate
CID 61054
1'-Acetoxychavicol Acetate
CID 119104
Amiloxate
CID 1549789
Cinoxate
CID 5373773
Anisyl propionate
CID 61417
Ethyl anisate
CID 60979
p-METHOXYCINNAMALDEHYDE
CID 641294

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate (CID 24900139) is ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate is CCOC(=O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate?
The InChIKey is RIIZISFQXSMQHK-OZJHTJTQSA-N. The full InChI is InChI=1S/C17H21IO4/c1-3-22-17(19)11-8-15(18)5-4-12-21-13-14-6-9-16(20-2)10-7-14/h5-11H,3-4,12-13H2,1-2H3/b11-8+,15-5-.
What are the key properties of ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate?
ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate has a molecular weight of 416.26 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate is sourced from PubChem (CID 24900139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).