2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate

C19H13I2O7- — CID 176720466

IUPAC2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate
SMILESC=C(C)C(=O)Oc1c(I)cc(COC(=O)c2cccc(C(=O)O)c2[O-])cc1I
InChIInChI=1S/C19H14I2O7/c1-9(2)18(25)28-16-13(20)6-10(7-14(16)21)8-27-19(26)12-5-3-4-11(15(12)22)17(23)24/h3-7,22H,1,8H2,2H3,(H,23,24)/p-1
InChIKeyZMKBWQZNLNJCTF-UHFFFAOYSA-M
MW607.11 g/mol
LogP3.51
Rot. Bonds6

About 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate

2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate (PubChem CID 176720466) has the molecular formula C19H13I2O7- and a molecular weight of 607.11 g/mol. Its IUPAC name is 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate.

Molecular Properties

Compound Name2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate
PubChem CID176720466
Molecular FormulaC19H13I2O7-
Molecular Weight607.11 g/mol
Exact Mass606.88
IUPAC Name2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate
SMILESC=C(C)C(=O)Oc1c(I)cc(COC(=O)c2cccc(C(=O)O)c2[O-])cc1I
InChIInChI=1S/C19H14I2O7/c1-9(2)18(25)28-16-13(20)6-10(7-14(16)21)8-27-19(26)12-5-3-4-11(15(12)22)17(23)24/h3-7,22H,1,8H2,2H3,(H,23,24)/p-1
InChIKeyZMKBWQZNLNJCTF-UHFFFAOYSA-M
XLogP3.51
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.11
LogP ≤ 53.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate?
The IUPAC name of 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate (CID 176720466) is 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate.
What is the SMILES notation for 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate?
The canonical SMILES for 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate is C=C(C)C(=O)Oc1c(I)cc(COC(=O)c2cccc(C(=O)O)c2[O-])cc1I.
What is the InChIKey of 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate?
The InChIKey is ZMKBWQZNLNJCTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14I2O7/c1-9(2)18(25)28-16-13(20)6-10(7-14(16)21)8-27-19(26)12-5-3-4-11(15(12)22)17(23)24/h3-7,22H,1,8H2,2H3,(H,23,24)/p-1.
What are the key properties of 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate?
2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate has a molecular weight of 607.11 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate is sourced from PubChem (CID 176720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).