(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid

C21H16INO6 — CID 11562467

IUPAC(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC
InChIInChI=1S/C21H16INO6/c1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20/h3-9H,10H2,1-2H3,(H,24,25)/b14-5+
InChIKeyDGUFPWUSKKJMTA-LHHJGKSTSA-N
MW505.26 g/mol
LogP4.21
Rot. Bonds5

About (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid

(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 11562467) has the molecular formula C21H16INO6 and a molecular weight of 505.26 g/mol. Its IUPAC name is (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID11562467
Molecular FormulaC21H16INO6
Molecular Weight505.26 g/mol
Exact Mass505.00
IUPAC Name(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC
InChIInChI=1S/C21H16INO6/c1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20/h3-9H,10H2,1-2H3,(H,24,25)/b14-5+
InChIKeyDGUFPWUSKKJMTA-LHHJGKSTSA-N
XLogP4.21
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.26
LogP ≤ 54.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid (CID 11562467) is (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.
What is the InChIKey of (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is DGUFPWUSKKJMTA-LHHJGKSTSA-N. The full InChI is InChI=1S/C21H16INO6/c1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20/h3-9H,10H2,1-2H3,(H,24,25)/b14-5+.
What are the key properties of (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 505.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 11562467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).