4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid

C19H14I2O6 — CID 176720410

IUPAC4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)Oc1c(I)cc(COC(=O)c2ccc(C(=O)O)cc2)cc1I
InChIInChI=1S/C19H14I2O6/c1-10(2)18(24)27-16-14(20)7-11(8-15(16)21)9-26-19(25)13-5-3-12(4-6-13)17(22)23/h3-8H,1,9H2,2H3,(H,22,23)
InChIKeyXHXGZFAXMKVTGT-UHFFFAOYSA-N
MW592.12 g/mol
LogP4.43
Rot. Bonds6

About 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid

4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid (PubChem CID 176720410) has the molecular formula C19H14I2O6 and a molecular weight of 592.12 g/mol. Its IUPAC name is 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid
PubChem CID176720410
Molecular FormulaC19H14I2O6
Molecular Weight592.12 g/mol
Exact Mass591.89
IUPAC Name4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)Oc1c(I)cc(COC(=O)c2ccc(C(=O)O)cc2)cc1I
InChIInChI=1S/C19H14I2O6/c1-10(2)18(24)27-16-14(20)7-11(8-15(16)21)9-26-19(25)13-5-3-12(4-6-13)17(22)23/h3-8H,1,9H2,2H3,(H,22,23)
InChIKeyXHXGZFAXMKVTGT-UHFFFAOYSA-N
XLogP4.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.12
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate
CID 176720466
[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate
CID 170402376
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate
CID 157376548
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086
acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)
CID 161313732
benzyl 4-acetylbenzoate
CID 590101
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid (CID 176720410) is 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid is C=C(C)C(=O)Oc1c(I)cc(COC(=O)c2ccc(C(=O)O)cc2)cc1I.
What is the InChIKey of 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid?
The InChIKey is XHXGZFAXMKVTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14I2O6/c1-10(2)18(24)27-16-14(20)7-11(8-15(16)21)9-26-19(25)13-5-3-12(4-6-13)17(22)23/h3-8H,1,9H2,2H3,(H,22,23).
What are the key properties of 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid?
4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid has a molecular weight of 592.12 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 176720410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).