2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid

C15H15IO8 — CID 126066077

IUPAC2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESCOC(=O)C(=Cc1cc(I)c(OCC(=O)O)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H15IO8/c1-21-11-6-8(4-9(14(19)22-2)15(20)23-3)5-10(16)13(11)24-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWWZCYRFHCGWWAD-UHFFFAOYSA-N
MW450.18 g/mol
LogP1.49
Rot. Bonds7

About 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid

2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid (PubChem CID 126066077) has the molecular formula C15H15IO8 and a molecular weight of 450.18 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
PubChem CID126066077
Molecular FormulaC15H15IO8
Molecular Weight450.18 g/mol
Exact Mass449.98
IUPAC Name2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESCOC(=O)C(=Cc1cc(I)c(OCC(=O)O)c(OC)c1)C(=O)OC
InChIInChI=1S/C15H15IO8/c1-21-11-6-8(4-9(14(19)22-2)15(20)23-3)5-10(16)13(11)24-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWWZCYRFHCGWWAD-UHFFFAOYSA-N
XLogP1.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126069972
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427
2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124580024
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126248591
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid (CID 126066077) is 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid is COC(=O)C(=Cc1cc(I)c(OCC(=O)O)c(OC)c1)C(=O)OC.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The InChIKey is WWZCYRFHCGWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO8/c1-21-11-6-8(4-9(14(19)22-2)15(20)23-3)5-10(16)13(11)24-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid has a molecular weight of 450.18 g/mol, XLogP of 1.49, 7 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-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 126066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).